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CHEMBRIDGE-ZINC00097016

 MMsINC code: MMs00587667
Type: Neutral
Formula: C12H8N2O3
SMILES:   O=C1N(O)C(=O)c2c3c1cc(N)cc3ccc2
InChI:   InChI=1/C12H8N2O3/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(16)14(17)11(8)15/h1-5,17H,13H2

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Potential Energy
Epot(MMFF94)=72.8676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.207 g/mol  logS: -3.44287  SlogP: 1.4072  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.44707e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09885  Sterimol/B3: 2.5423
  Sterimol/B4: 7.99026  Sterimol/L: 11.3611 
 
 Surface and Volume Properties
  Accessible surface: 388.3  Positive charged surface: 205.402  Negative charged surface: 171.827  Volume: 193.75
  Hydrophobic surface: 197.476  Hydrophilic surface: 190.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.