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NCID-ZINC01622586

 MMsINC code: MMs02270260
Type: Neutral
Formula: C11H9N2O3P
SMILES:   P(O)(O)(=O)Cc1ccc(cc1)C=C(C#N)C#N
InChI:   InChI=1/C11H9N2O3P/c12-6-11(7-13)5-9-1-3-10(4-2-9)8-17(14,15)16/h1-5H,8H2,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=12.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.178 g/mol  logS: -1.93263  SlogP: 0.991068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684829  Sterimol/B1: 2.91314  Sterimol/B2: 3.31789  Sterimol/B3: 3.58565
  Sterimol/B4: 5.04203  Sterimol/L: 15.2841 
 
 Surface and Volume Properties
  Accessible surface: 449.041  Positive charged surface: 220.107  Negative charged surface: 228.934  Volume: 217
  Hydrophobic surface: 177.88  Hydrophilic surface: 271.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.