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PUBCHEM-ZINC01596462

 MMsINC code: MMs02815798
Type: Neutral
Formula: C5H7N3
SMILES:   n1ccc(NN)cc1
InChI:   InChI=1/C5H7N3/c6-8-5-1-3-7-4-2-5/h1-4H,6H2,(H,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: 0.17245  SlogP: 0.3672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00876562  Sterimol/B1: 2.12949  Sterimol/B2: 2.18285  Sterimol/B3: 2.54211
  Sterimol/B4: 5.18085  Sterimol/L: 9.16984 
 
 Surface and Volume Properties
  Accessible surface: 276.145  Positive charged surface: 208.943  Negative charged surface: 67.2017  Volume: 109.625
  Hydrophobic surface: 168.203  Hydrophilic surface: 107.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.