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KEYORGANICS-ZINC04105255

 MMsINC code: MMs02123067
Type: Neutral
Formula: C7H6N4O
SMILES:   O=C(Nc1nccnc1)CC#N
InChI:   InChI=1/C7H6N4O/c8-2-1-7(12)11-6-5-9-3-4-10-6/h3-5H,1H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.152 g/mol  logS: 0.35876  SlogP: 0.328784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128177  Sterimol/B1: 2.37055  Sterimol/B2: 2.37774  Sterimol/B3: 3.48103
  Sterimol/B4: 4.21324  Sterimol/L: 12.3464 
 
 Surface and Volume Properties
  Accessible surface: 347.966  Positive charged surface: 258.62  Negative charged surface: 89.3455  Volume: 147.125
  Hydrophobic surface: 188.789  Hydrophilic surface: 159.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.