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NCID-ZINC01759569

 MMsINC code: MMs02366565
Type: Neutral
Formula: C7H7N
SMILES:   N=Cc1ccccc1
InChI:   InChI=1/C7H7N/c8-6-7-4-2-1-3-5-7/h1-6,8H/b8-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.14 g/mol  logS: -1.59175  SlogP: 1.68427  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.41978e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 3.57874
  Sterimol/B4: 3.96813  Sterimol/L: 9.82274 
 
 Surface and Volume Properties
  Accessible surface: 287.212  Positive charged surface: 172.712  Negative charged surface: 114.501  Volume: 116.375
  Hydrophobic surface: 213.97  Hydrophilic surface: 73.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.