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NCID-ZINC05479753

 MMsINC code: MMs02465369
Type: Neutral
Formula: C6H7N5O4
SMILES:   O=C1N=CNC(NNC(=O)C)=C1[N+](=O)[O-]
InChI:   InChI=1/C6H7N5O4/c1-3(12)9-10-5-4(11(14)15)6(13)8-2-7-5/h2H,1H3,(H,9,12)(H2,7,8,10,13)

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Potential Energy
Epot(MMFF94)=43.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.153 g/mol  logS: -1.62112  SlogP: -1.769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0105497  Sterimol/B1: 2.04842  Sterimol/B2: 2.4968  Sterimol/B3: 4.52724
  Sterimol/B4: 4.67159  Sterimol/L: 12.3019 
 
 Surface and Volume Properties
  Accessible surface: 370.844  Positive charged surface: 195.873  Negative charged surface: 174.97  Volume: 163.75
  Hydrophobic surface: 108.619  Hydrophilic surface: 262.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.