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ASINEX-ZINC04126586

 MMsINC code: MMs00306217
Type: Neutral
Formula: C12H8N4O3
SMILES:   o1nc2c(n1)ccc(Nc1ccccc1)c2[N+](=O)[O-]
InChI:   InChI=1/C12H8N4O3/c17-16(18)12-10(13-8-4-2-1-3-5-8)7-6-9-11(12)15-19-14-9/h1-7,13H

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Potential Energy
Epot(MMFF94)=126.194 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: 0.0581326  Sterimol/B1: 2.80374  Sterimol/B2: 3.37004  Sterimol/B3: 3.85087
  Sterimol/B4: 5.49769  Sterimol/L: 13.3494 
 
 Surface and Volume Properties
  Accessible surface: 427.151  Positive charged surface: 183.891  Negative charged surface: 243.26  Volume: 215.25
  Hydrophobic surface: 238.939  Hydrophilic surface: 188.212
 
 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.