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NCID-ZINC04715450

 MMsINC code: MMs02396510
Type: Neutral
Formula: C6H6N4O4
SMILES:   O=C1NC(=NC=C1[N+](=O)[O-])NC(=O)C
InChI:   InChI=1/C6H6N4O4/c1-3(11)8-6-7-2-4(10(13)14)5(12)9-6/h2H,1H3,(H2,7,8,9,11,12)

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Potential Energy
Epot(MMFF94)=15.4727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.138 g/mol  logS: -1.72875  SlogP: -1.2736  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00955413  Sterimol/B1: 2.37463  Sterimol/B2: 2.37548  Sterimol/B3: 3.49124
  Sterimol/B4: 4.04184  Sterimol/L: 12.4466 
 
 Surface and Volume Properties
  Accessible surface: 353.515  Positive charged surface: 194.109  Negative charged surface: 159.405  Volume: 150.75
  Hydrophobic surface: 125.644  Hydrophilic surface: 227.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.