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ENAMINE-ZINC03239303

 MMsINC code: MMs01323776
Type: Neutral
Formula: C13H12N4O
SMILES:   O=C(Nc1n(nc(c1)C)-c1ccccc1)CC#N
InChI:   InChI=1/C13H12N4O/c1-10-9-12(15-13(18)7-8-14)17(16-10)11-5-3-2-4-6-11/h2-6,9H,7H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -2.62482  SlogP: 2.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457889  Sterimol/B1: 2.15733  Sterimol/B2: 2.5612  Sterimol/B3: 2.89219
  Sterimol/B4: 8.90882  Sterimol/L: 13.7837 
 
 Surface and Volume Properties
  Accessible surface: 472.177  Positive charged surface: 261.63  Negative charged surface: 210.546  Volume: 233.25
  Hydrophobic surface: 349.17  Hydrophilic surface: 123.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.