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ACROSORGANICS-ZINC01691362

MMsINC code: MMs00011113

Type: Neutral
Formula: C4H5N
SMILES:   [nH]1cccc1
InChI:   InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.00643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 67.091 g/mol  logS: 0.1719  SlogP: 1.0147  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.80699e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09801  Sterimol/B3: 2.35607
  Sterimol/B4: 4.35858  Sterimol/L: 7.23545 
 
 Surface and Volume Properties
  Accessible surface: 221.509  Positive charged surface: 120.061  Negative charged surface: 101.448  Volume: 75.875
  Hydrophobic surface: 139.498  Hydrophilic surface: 82.011
 
 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.