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PUBCHEM-ZINC04314280

 MMsINC code: MMs03113301
Type: Neutral
Formula: C12H11N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1N)-c1ccc(N)cc1
InChI:   InChI=1/C12H11N3O2/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(7-9)15(16)17/h1-7H,13-14H2

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Potential Energy
Epot(MMFF94)=92.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -4.04325  SlogP: 2.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00265719  Sterimol/B1: 2.41283  Sterimol/B2: 2.46583  Sterimol/B3: 2.8597
  Sterimol/B4: 6.01171  Sterimol/L: 13.6643 
 
 Surface and Volume Properties
  Accessible surface: 423.003  Positive charged surface: 210.918  Negative charged surface: 202.846  Volume: 209.75
  Hydrophobic surface: 233.039  Hydrophilic surface: 189.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.