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PUBCHEM-ZINC06092604

 MMsINC code: MMs03538742
Type: Neutral
Formula: C13H8N2O2
SMILES:   OC(=O)\C=C\c1ccc(cc1)C=C(C#N)C#N
InChI:   InChI=1/C13H8N2O2/c14-8-12(9-15)7-11-3-1-10(2-4-11)5-6-13(16)17/h1-7H,(H,16,17)/b6-5+

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Potential Energy
Epot(MMFF94)=47.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.219 g/mol  logS: -3.10381  SlogP: 2.21497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171498  Sterimol/B1: 2.41759  Sterimol/B2: 2.67633  Sterimol/B3: 3.18215
  Sterimol/B4: 6.20119  Sterimol/L: 16.0152 
 
 Surface and Volume Properties
  Accessible surface: 444.281  Positive charged surface: 205.004  Negative charged surface: 239.278  Volume: 213.5
  Hydrophobic surface: 201.654  Hydrophilic surface: 242.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03538743
PUBCHEM-ZINC06092604