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CHEMBRIDGE-ZINC03879003

 MMsINC code: MMs00756061
Type: Neutral
Formula: C12H8N4O3
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2Nc1ccccc1
InChI:   InChI=1/C12H8N4O3/c17-16(18)10-7-6-9(11-12(10)15-19-14-11)13-8-4-2-1-3-5-8/h1-7,13H

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Potential Energy
Epot(MMFF94)=121.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.221 g/mol  logS: -4.25008  SlogP: 2.8746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041194  Sterimol/B1: 2.78642  Sterimol/B2: 2.84898  Sterimol/B3: 3.6932
  Sterimol/B4: 5.36652  Sterimol/L: 13.7805 
 
 Surface and Volume Properties
  Accessible surface: 428.985  Positive charged surface: 200.262  Negative charged surface: 228.724  Volume: 214.25
  Hydrophobic surface: 242.778  Hydrophilic surface: 186.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.