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ENAMINE-ZINC03426823

 MMsINC code: MMs01435068
Type: Neutral
Formula: C14H9N5O
SMILES:   O(c1ccccc1C#N)c1nnnn1-c1ccccc1
InChI:   InChI=1/C14H9N5O/c15-10-11-6-4-5-9-13(11)20-14-16-17-18-19(14)12-7-2-1-3-8-12/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.26 g/mol  logS: -3.78871  SlogP: 2.32628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270934  Sterimol/B1: 2.69764  Sterimol/B2: 2.97833  Sterimol/B3: 4.16616
  Sterimol/B4: 6.35357  Sterimol/L: 14.3093 
 
 Surface and Volume Properties
  Accessible surface: 472.659  Positive charged surface: 207.372  Negative charged surface: 231.326  Volume: 239.5
  Hydrophobic surface: 362.689  Hydrophilic surface: 109.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.