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CHEMBRIDGE-ZINC00356171

 MMsINC code: MMs00609330
Type: Neutral
Formula: C13H7N3O4
SMILES:   O=C1N(C(=O)c2c1cc([N+](=O)[O-])cc2)c1cccnc1
InChI:   InChI=1/C13H7N3O4/c17-12-10-4-3-8(16(19)20)6-11(10)13(18)15(12)9-2-1-5-14-7-9/h1-7H

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Potential Energy
Epot(MMFF94)=86.6028 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: 4.34719e-07  Sterimol/B1: 2.09762  Sterimol/B2: 2.09808  Sterimol/B3: 3.53229
  Sterimol/B4: 4.71983  Sterimol/L: 15.4187 
 
 Surface and Volume Properties
  Accessible surface: 438.391  Positive charged surface: 217.167  Negative charged surface: 221.223  Volume: 221.75
  Hydrophobic surface: 270.899  Hydrophilic surface: 167.492
 
 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.