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ACROSORGANICS-ZINC01706910

MMsINC code: MMs00011483

Type: Neutral
Formula: C7H9N
SMILES:   Nc1ccccc1C
InChI:   InChI=1/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.156 g/mol  logS: -1.26623  SlogP: 1.57722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285991  Sterimol/B1: 2.1011  Sterimol/B2: 2.51217  Sterimol/B3: 3.01409
  Sterimol/B4: 5.01028  Sterimol/L: 8.69302 
 
 Surface and Volume Properties
  Accessible surface: 290.452  Positive charged surface: 178.228  Negative charged surface: 112.224  Volume: 119.5
  Hydrophobic surface: 239.04  Hydrophilic surface: 51.412
 
 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.