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PUBCHEM-ZINC01847612

 MMsINC code: MMs02824614
Type: Neutral
Formula: C7H5N3
SMILES:   n1c2c(ccc1)cnnc2
InChI:   InChI=1/C7H5N3/c1-2-6-4-9-10-5-7(6)8-3-1/h1-5H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.138 g/mol  logS: -0.7081  SlogP: 1.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.68399e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0984  Sterimol/B3: 3.59244
  Sterimol/B4: 4.24114  Sterimol/L: 9.16425 
 
 Surface and Volume Properties
  Accessible surface: 287.474  Positive charged surface: 187.645  Negative charged surface: 94.2938  Volume: 123
  Hydrophobic surface: 221.04  Hydrophilic surface: 66.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.