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PUBCHEM-ZINC00895666

 MMsINC code: MMs02741680
Type: Neutral
Formula: C3H5N3
SMILES:   [nH]1cncc1N
InChI:   InChI=1/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 83.094 g/mol  logS: -0.02124  SlogP: -0.0081  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.63051e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0988  Sterimol/B3: 2.40017
  Sterimol/B4: 4.38864  Sterimol/L: 8.03284 
 
 Surface and Volume Properties
  Accessible surface: 236.258  Positive charged surface: 190.34  Negative charged surface: 45.9187  Volume: 81.625
  Hydrophobic surface: 125.599  Hydrophilic surface: 110.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.