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


NCID-ZINC04915214

 MMsINC code: MMs02415679
Type: Neutral
Formula: C17H18N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(Cc3ccccc3)C(=O)c2nc1
InChI:   InChI=1/C17H18N4O5/c22-7-11-13(23)14(24)17(26-11)21-9-18-12-15(21)19-8-20(16(12)25)6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-24H,6-7H2/t11-,13+,14+,17+/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)=121.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.354 g/mol  logS: -2.27664  SlogP: 0.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631156  Sterimol/B1: 2.3193  Sterimol/B2: 3.4985  Sterimol/B3: 5.38264
  Sterimol/B4: 5.39468  Sterimol/L: 16.5063 
 
 Surface and Volume Properties
  Accessible surface: 579.082  Positive charged surface: 379.787  Negative charged surface: 199.296  Volume: 315
  Hydrophobic surface: 345.576  Hydrophilic surface: 233.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02415680
NCID-ZINC04915214