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PUBCHEM-ZINC05424441

 MMsINC code: MMs03265972
Type: Neutral
Formula: C5H7N3O2
SMILES:   O=[N+]([O-])c1[nH]c(nc1)CC
InChI:   InChI=1/C5H7N3O2/c1-2-4-6-3-5(7-4)8(9)10/h3H,2H2,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: -1.28465  SlogP: 0.88027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647461  Sterimol/B1: 2.5007  Sterimol/B2: 3.42134  Sterimol/B3: 3.496
  Sterimol/B4: 3.61582  Sterimol/L: 11.0923 
 
 Surface and Volume Properties
  Accessible surface: 315.587  Positive charged surface: 184.216  Negative charged surface: 131.37  Volume: 123.25
  Hydrophobic surface: 173.611  Hydrophilic surface: 141.976
 
 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.