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PUBCHEM-ZINC05997653

 MMsINC code: MMs03481667
Type: Neutral
Formula: C11H8N4O
SMILES:   O=C(N)\C(=C/c1c2-c([nH]ccc2)nc1)\C#N
InChI:   InChI=1/C11H8N4O/c12-5-7(10(13)16)4-8-6-15-11-9(8)2-1-3-14-11/h1-4,6H,(H2,13,16)(H,14,15)/b7-4-

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Potential Energy
Epot(MMFF94)=73.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.212 g/mol  logS: -3.27116  SlogP: 0.906784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0928187  Sterimol/B1: 2.50213  Sterimol/B2: 2.89328  Sterimol/B3: 3.91421
  Sterimol/B4: 5.00946  Sterimol/L: 12.7503 
 
 Surface and Volume Properties
  Accessible surface: 403.41  Positive charged surface: 228.709  Negative charged surface: 172.131  Volume: 195.875
  Hydrophobic surface: 183.006  Hydrophilic surface: 220.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.