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PUBCHEM-ZINC06119179

 MMsINC code: MMs03548139
Type: Neutral
Formula: C3H3N3
SMILES:   n1nnccc1
InChI:   InChI=1/C3H3N3/c1-2-4-6-5-3-1/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 81.078 g/mol  logS: 0.36018  SlogP: -0.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.61883e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09798  Sterimol/B3: 2.56482
  Sterimol/B4: 4.52479  Sterimol/L: 7.25062 
 
 Surface and Volume Properties
  Accessible surface: 216.689  Positive charged surface: 121.867  Negative charged surface: 64.3062  Volume: 73.875
  Hydrophobic surface: 171.762  Hydrophilic surface: 44.927
 
 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.