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ACROSORGANICS-ZINC01693950

MMsINC code: MMs00011238

Type: Neutral
Formula: C8H7N
SMILES:   N#Cc1ccccc1C
InChI:   InChI=1/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.151 g/mol  logS: -2.20973  SlogP: 1.8667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291781  Sterimol/B1: 2.10176  Sterimol/B2: 2.51225  Sterimol/B3: 3.08904
  Sterimol/B4: 5.5061  Sterimol/L: 8.72642 
 
 Surface and Volume Properties
  Accessible surface: 303.722  Positive charged surface: 155.875  Negative charged surface: 147.847  Volume: 129.375
  Hydrophobic surface: 233.916  Hydrophilic surface: 69.806
 
 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.