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CHEMBLOCK-ZINC04086015

 MMsINC code: MMs00542106
Type: Neutral
Formula: C7H4N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])cc2[nH]ncc12
InChI:   InChI=1/C7H4N4O4/c12-10(13)4-1-6-5(3-8-9-6)7(2-4)11(14)15/h1-3H,(H,8,9)

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Potential Energy
Epot(MMFF94)=64.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.133 g/mol  logS: -3.24806  SlogP: 1.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.20035e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09826  Sterimol/B3: 3.27946
  Sterimol/B4: 6.55466  Sterimol/L: 10.4033 
 
 Surface and Volume Properties
  Accessible surface: 348.925  Positive charged surface: 129.278  Negative charged surface: 213.56  Volume: 153.75
  Hydrophobic surface: 130.199  Hydrophilic surface: 218.726
 
 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.