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


NCID-ZINC05045720

 MMsINC code: MMs02431271
Type: Neutral
Formula: C16H18N4O5
SMILES:   O1C(CO)C(O)CC1N1C=NC(=NC1=O)NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H18N4O5/c1-9-2-4-10(5-3-9)14(23)18-15-17-8-20(16(24)19-15)13-6-11(22)12(7-21)25-13/h2-5,8,11-13,21-22H,6-7H2,1H3,(H,18,19,23,24)/t11-,12+,13+/m1/s1

Download   format file 
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)=21.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.343 g/mol  logS: -3.16161  SlogP: 0.01292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165259  Sterimol/B1: 2.89877  Sterimol/B2: 3.52613  Sterimol/B3: 4.079
  Sterimol/B4: 4.65715  Sterimol/L: 19.2321 
 
 Surface and Volume Properties
  Accessible surface: 597.496  Positive charged surface: 390.155  Negative charged surface: 207.341  Volume: 306.5
  Hydrophobic surface: 350.004  Hydrophilic surface: 247.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.