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PUBCHEM-ZINC01709548

 MMsINC code: MMs02819064
Type: Neutral
Formula: C7H6N2
SMILES:   n12c(C=CC=C1)cnc2
InChI:   InChI=1/C7H6N2/c1-2-4-9-6-8-5-7(9)3-1/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.139 g/mol  logS: -0.93682  SlogP: 1.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.21216e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09879  Sterimol/B3: 3.26774
  Sterimol/B4: 4.63089  Sterimol/L: 8.69896 
 
 Surface and Volume Properties
  Accessible surface: 288.101  Positive charged surface: 182.145  Negative charged surface: 105.955  Volume: 119.625
  Hydrophobic surface: 267.963  Hydrophilic surface: 20.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.