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PUBCHEM-ZINC01260161

 MMsINC code: MMs02792537
Type: Neutral
Formula: C13H12N2O2
SMILES:   O=C(NO)c1cc(ccc1)-c1ccc(N)cc1
InChI:   InChI=1/C13H12N2O2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(16)15-17/h1-8,17H,14H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=93.0564 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: 3.90255e-07  Sterimol/B1: 2.09738  Sterimol/B2: 2.10187  Sterimol/B3: 2.52431
  Sterimol/B4: 6.30233  Sterimol/L: 15.3274 
 
 Surface and Volume Properties
  Accessible surface: 442.407  Positive charged surface: 231.619  Negative charged surface: 199.717  Volume: 216.125
  Hydrophobic surface: 257.512  Hydrophilic surface: 184.895
 
 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.