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ENAMINE-ZINC03430192

 MMsINC code: MMs01437052
Type: Neutral
Formula: C14H9N5O
SMILES:   O(c1ccc(cc1)C#N)c1nnnn1-c1ccccc1
InChI:   InChI=1/C14H9N5O/c15-10-11-6-8-13(9-7-11)20-14-16-17-18-19(14)12-4-2-1-3-5-12/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.383 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: 0.0195398  Sterimol/B1: 2.66182  Sterimol/B2: 2.71824  Sterimol/B3: 2.82508
  Sterimol/B4: 6.34488  Sterimol/L: 16.2408 
 
 Surface and Volume Properties
  Accessible surface: 483.679  Positive charged surface: 212.059  Negative charged surface: 237.3  Volume: 240.125
  Hydrophobic surface: 360.47  Hydrophilic surface: 123.209
 
 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.