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CHEMBRIDGE-ZINC00237465

 MMsINC code: MMs00597373
Type: Neutral
Formula: C13H7N3O4
SMILES:   O=C1N(C(=O)c2c1c([N+](=O)[O-])ccc2)c1cccnc1
InChI:   InChI=1/C13H7N3O4/c17-12-9-4-1-5-10(16(19)20)11(9)13(18)15(12)8-3-2-6-14-7-8/h1-7H

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Potential Energy
Epot(MMFF94)=84.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.216 g/mol  logS: -3.29068  SlogP: 1.7904  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.98017e-07  Sterimol/B1: 2.09839  Sterimol/B2: 2.10188  Sterimol/B3: 3.07972
  Sterimol/B4: 6.26637  Sterimol/L: 13.7355 
 
 Surface and Volume Properties
  Accessible surface: 430.85  Positive charged surface: 228.358  Negative charged surface: 202.492  Volume: 220.75
  Hydrophobic surface: 284.302  Hydrophilic surface: 146.548
 
 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.