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PUBCHEM-ZINC01259391

 MMsINC code: MMs02792353
Type: Neutral
Formula: C13H12N2O2
SMILES:   O=C(NO)c1ccc(cc1)-c1cc(N)ccc1
InChI:   InChI=1/C13H12N2O2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(16)15-17/h1-8,17H,14H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=93.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -3.58765  SlogP: 2.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.25319e-07  Sterimol/B1: 2.09722  Sterimol/B2: 2.10393  Sterimol/B3: 2.50219
  Sterimol/B4: 5.76161  Sterimol/L: 14.9547 
 
 Surface and Volume Properties
  Accessible surface: 439.722  Positive charged surface: 227.797  Negative charged surface: 200.853  Volume: 217.75
  Hydrophobic surface: 258.276  Hydrophilic surface: 181.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.