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ACROSORGANICS-ZINC00895159

MMsINC code: MMs00008140

Type: Neutral
Formula: C6H7N
SMILES:   Nc1ccccc1
InChI:   InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 93.129 g/mol  logS: -1.10576  SlogP: 1.2688  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.86467e-06  Sterimol/B1: 2.09675  Sterimol/B2: 2.10272  Sterimol/B3: 3.62305
  Sterimol/B4: 3.62353  Sterimol/L: 8.67356 
 
 Surface and Volume Properties
  Accessible surface: 266.867  Positive charged surface: 160.312  Negative charged surface: 106.555  Volume: 102
  Hydrophobic surface: 204.577  Hydrophilic surface: 62.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.