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IBS-ZINC00070123

 MMsINC code: MMs01729288
Type: Neutral
Formula: C13H7N3O4
SMILES:   O=C1N(C(=O)c2ncccc12)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H7N3O4/c17-12-10-5-2-6-14-11(10)13(18)15(12)8-3-1-4-9(7-8)16(19)20/h1-7H

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Potential Energy
Epot(MMFF94)=94.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.216 g/mol  logS: -3.4436  SlogP: 1.7904  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.94423e-07  Sterimol/B1: 2.09753  Sterimol/B2: 2.09785  Sterimol/B3: 2.48747
  Sterimol/B4: 6.4758  Sterimol/L: 14.6629 
 
 Surface and Volume Properties
  Accessible surface: 444.215  Positive charged surface: 204.25  Negative charged surface: 239.965  Volume: 222
  Hydrophobic surface: 263.033  Hydrophilic surface: 181.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.