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AURORAFEINCHEMIE-ZINC02040898

 MMsINC code: MMs00449330
Type: Neutral
Formula: C8H7N
SMILES:   n12c(C=CC=C1)ccc2
InChI:   InChI=1/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.151 g/mol  logS: -0.77582  SlogP: 1.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.11004e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09894  Sterimol/B3: 3.27448
  Sterimol/B4: 4.61952  Sterimol/L: 9.51375 
 
 Surface and Volume Properties
  Accessible surface: 296.656  Positive charged surface: 147.698  Negative charged surface: 148.958  Volume: 125.625
  Hydrophobic surface: 275.536  Hydrophilic surface: 21.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.