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PUBCHEM-ZINC02033073

 MMsINC code: MMs02859715
Type: Neutral
Formula: C4H5N3O2
SMILES:   O=[N+]([O-])c1n(cnc1)C
InChI:   InChI=1/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.103 g/mol  logS: -0.9846  SlogP: 0.6875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436143  Sterimol/B1: 2.1011  Sterimol/B2: 2.51312  Sterimol/B3: 3.37455
  Sterimol/B4: 4.73259  Sterimol/L: 8.45908 
 
 Surface and Volume Properties
  Accessible surface: 275.085  Positive charged surface: 173.429  Negative charged surface: 101.656  Volume: 105.25
  Hydrophobic surface: 179.694  Hydrophilic surface: 95.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.