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KEYORGANICS-ZINC00164231

 MMsINC code: MMs02092676
Type: Neutral
Formula: C9H6N2O
SMILES:   o1cccc1C(=C(C#N)C#N)C
InChI:   InChI=1/C9H6N2O/c1-7(8(5-10)6-11)9-3-2-4-12-9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.16 g/mol  logS: -2.39711  SlogP: 2.10027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114663  Sterimol/B1: 2.12355  Sterimol/B2: 2.94833  Sterimol/B3: 3.01855
  Sterimol/B4: 6.64513  Sterimol/L: 11.1723 
 
 Surface and Volume Properties
  Accessible surface: 354.634  Positive charged surface: 162.52  Negative charged surface: 192.114  Volume: 156.125
  Hydrophobic surface: 206.64  Hydrophilic surface: 147.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.