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IFLAB-ZINC04076416

 MMsINC code: MMs02013073
Type: Neutral
Formula: C12H7N3O6
SMILES:   O(N=C1C=CC(=O)C=C1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H7N3O6/c16-10-4-1-8(2-5-10)13-21-12-6-3-9(14(17)18)7-11(12)15(19)20/h1-7H

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Potential Energy
Epot(MMFF94)=95.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.203 g/mol  logS: -4.95406  SlogP: 1.9329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0761664  Sterimol/B1: 2.43251  Sterimol/B2: 3.457  Sterimol/B3: 4.10734
  Sterimol/B4: 6.56056  Sterimol/L: 15.7423 
 
 Surface and Volume Properties
  Accessible surface: 475.772  Positive charged surface: 175.895  Negative charged surface: 299.877  Volume: 229.75
  Hydrophobic surface: 266.542  Hydrophilic surface: 209.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.