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NCID-ZINC01639042

 MMsINC code: MMs02281362
Type: Neutral
Formula: C11H6N2O2
SMILES:   OC(=O)c1ccccc1C=C(C#N)C#N
InChI:   InChI=1/C11H6N2O2/c12-6-8(7-13)5-9-3-1-2-4-10(9)11(14)15/h1-5H,(H,14,15)

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Potential Energy
Epot(MMFF94)=51.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.181 g/mol  logS: -2.59799  SlogP: 1.81537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489538  Sterimol/B1: 2.20854  Sterimol/B2: 2.56079  Sterimol/B3: 3.71496
  Sterimol/B4: 7.16419  Sterimol/L: 11.4215 
 
 Surface and Volume Properties
  Accessible surface: 386.517  Positive charged surface: 192.737  Negative charged surface: 193.78  Volume: 183.125
  Hydrophobic surface: 159.689  Hydrophilic surface: 226.828
 
 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


MMs02281363
NCID-ZINC01639042