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PUBCHEM-ZINC05329113

 MMsINC code: MMs03240895
Type: Neutral
Formula: C5H7N5O2
SMILES:   O=[N+]([O-])c1c(ncnc1N)NC
InChI:   InChI=1/C5H7N5O2/c1-7-5-3(10(11)12)4(6)8-2-9-5/h2H,1H3,(H3,6,7,8,9)

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Potential Energy
Epot(MMFF94)=23.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.144 g/mol  logS: -1.21783  SlogP: 0.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407314  Sterimol/B1: 2.86444  Sterimol/B2: 2.86514  Sterimol/B3: 4.19879
  Sterimol/B4: 4.89764  Sterimol/L: 10.4127 
 
 Surface and Volume Properties
  Accessible surface: 336.282  Positive charged surface: 226.825  Negative charged surface: 109.457  Volume: 140.625
  Hydrophobic surface: 114.319  Hydrophilic surface: 221.963
 
 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.