logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04775790

 MMsINC code: MMs02404326
Type: Neutral
Formula: C17H18N4O7
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2nc1OCc1ccccc1
InChI:   InChI=1/C17H18N4O7/c22-6-9-11(23)12(24)15(28-9)21-13-10(14(25)20-16(26)19-13)18-17(21)27-7-8-4-2-1-3-5-8/h1-5,9,11-12,15,22-24H,6-7H2,(H2,19,20,25,26)/t9-,11+,12-,15+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=108.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.352 g/mol  logS: -2.88492  SlogP: -0.2892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819973  Sterimol/B1: 3.57785  Sterimol/B2: 3.65816  Sterimol/B3: 4.47638
  Sterimol/B4: 6.83736  Sterimol/L: 16.1713 
 
 Surface and Volume Properties
  Accessible surface: 569.253  Positive charged surface: 380.805  Negative charged surface: 188.447  Volume: 326.625
  Hydrophobic surface: 295.057  Hydrophilic surface: 274.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.