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NCID-ZINC01682670

 MMsINC code: MMs02316337
Type: Neutral
Formula: C7H7N
SMILES:   N(=C)c1ccccc1
InChI:   InChI=1/C7H7N/c1-8-7-5-3-2-4-6-7/h2-6H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.14 g/mol  logS: -1.24292  SlogP: 2.0187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241879  Sterimol/B1: 2.17466  Sterimol/B2: 2.55567  Sterimol/B3: 3.80128
  Sterimol/B4: 3.92214  Sterimol/L: 9.93841 
 
 Surface and Volume Properties
  Accessible surface: 281.9  Positive charged surface: 183.604  Negative charged surface: 98.2965  Volume: 117.625
  Hydrophobic surface: 227.683  Hydrophilic surface: 54.217
 
 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.