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PUBCHEM-ZINC06072077

 MMsINC code: MMs03524942
Type: Neutral
Formula: C4H5N3
SMILES:   n1nncc(c1)C
InChI:   InChI=1/C4H5N3/c1-4-2-5-7-6-3-4/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 95.105 g/mol  logS: 0.19971  SlogP: 0.18002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054457  Sterimol/B1: 2.09964  Sterimol/B2: 2.51195  Sterimol/B3: 3.62483
  Sterimol/B4: 3.62555  Sterimol/L: 8.00043 
 
 Surface and Volume Properties
  Accessible surface: 248.921  Positive charged surface: 145.846  Negative charged surface: 73.1904  Volume: 92.875
  Hydrophobic surface: 203.771  Hydrophilic surface: 45.15
 
 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.