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CHEMDIV-ZINC00259971

 MMsINC code: MMs00847245
Type: Neutral
Formula: C7H6N2O
SMILES:   O=C(n1cccc1C#N)C
InChI:   InChI=1/C7H6N2O/c1-6(10)9-4-2-3-7(9)5-8/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.138 g/mol  logS: -0.62063  SlogP: 1.01988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259052  Sterimol/B1: 2.37367  Sterimol/B2: 2.37644  Sterimol/B3: 4.00183
  Sterimol/B4: 5.15447  Sterimol/L: 9.52978 
 
 Surface and Volume Properties
  Accessible surface: 309.352  Positive charged surface: 149.634  Negative charged surface: 159.717  Volume: 130.375
  Hydrophobic surface: 183.32  Hydrophilic surface: 126.032
 
 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.