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PUBCHEM-ZINC06567913

 MMsINC code: MMs03801881
Type: Neutral
Formula: C7H9N2-
SMILES:   Nc1ccccc1C[NH-]
InChI:   InChI=1/C7H9N2/c8-5-6-3-1-2-4-7(6)9/h1-4,8H,5,9H2/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.163 g/mol  logS: -0.79507  SlogP: 1.3181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539892  Sterimol/B1: 2.4712  Sterimol/B2: 2.7071  Sterimol/B3: 3.08796
  Sterimol/B4: 5.45242  Sterimol/L: 9.69569 
 
 Surface and Volume Properties
  Accessible surface: 306.788  Positive charged surface: 193.536  Negative charged surface: 113.251  Volume: 128.375
  Hydrophobic surface: 204.389  Hydrophilic surface: 102.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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


MMs03801882
PUBCHEM-ZINC06567913