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PUBCHEM-ZINC05888078

 MMsINC code: MMs03430135
Type: Neutral
Formula: C5H7N5O3
SMILES:   O=C1N=C(NC(NC)=C1[N+](=O)[O-])N
InChI:   InChI=1/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)

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Potential Energy
Epot(MMFF94)=1.94145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.143 g/mol  logS: -1.56177  SlogP: -1.9039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0207032  Sterimol/B1: 1.969  Sterimol/B2: 2.31901  Sterimol/B3: 2.42405
  Sterimol/B4: 7.29579  Sterimol/L: 9.7409 
 
 Surface and Volume Properties
  Accessible surface: 336.987  Positive charged surface: 211.28  Negative charged surface: 125.707  Volume: 142.125
  Hydrophobic surface: 82.4337  Hydrophilic surface: 254.5533
 
 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.