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PUBCHEM-ZINC05325932

 MMsINC code: MMs03240286
Type: Neutral
Formula: C16H12N6O
SMILES:   O=C(Nc1ccccc1C#N)Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C16H12N6O/c17-10-13-8-4-5-9-14(13)18-15(23)11-22-20-16(19-21-22)12-6-2-1-3-7-12/h1-9H,11H2,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.313 g/mol  logS: -4.26249  SlogP: 2.11688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076939  Sterimol/B1: 3.26798  Sterimol/B2: 3.93108  Sterimol/B3: 5.32413
  Sterimol/B4: 5.41707  Sterimol/L: 16.9951 
 
 Surface and Volume Properties
  Accessible surface: 561.871  Positive charged surface: 288.254  Negative charged surface: 273.616  Volume: 281.125
  Hydrophobic surface: 394.388  Hydrophilic surface: 167.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.