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PUBCHEM-ZINC05940655

 MMsINC code: MMs03454029
Type: Neutral
Formula: C6H7N2-
SMILES:   n1ccccc1C[NH-]
InChI:   InChI=1/C6H7N2/c7-5-6-3-1-2-4-8-6/h1-4,7H,5H2/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.136 g/mol  logS: 0.03103  SlogP: 1.1309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568439  Sterimol/B1: 2.43507  Sterimol/B2: 2.51727  Sterimol/B3: 3.0115
  Sterimol/B4: 4.8277  Sterimol/L: 9.70188 
 
 Surface and Volume Properties
  Accessible surface: 289.124  Positive charged surface: 191.689  Negative charged surface: 97.4349  Volume: 113.125
  Hydrophobic surface: 218.191  Hydrophilic surface: 70.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  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.