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PUBCHEM-ZINC05763351

 MMsINC code: MMs03376693
Type: Neutral
Formula: C16H17N3O
SMILES:   O=C(N\N=C(/C(C)c1ccccc1)\c1ccccc1)N
InChI:   InChI=1/C16H17N3O/c1-12(13-8-4-2-5-9-13)15(18-19-16(17)20)14-10-6-3-7-11-14/h2-12H,1H3,(H3,17,19,20)/b18-15-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -4.0474  SlogP: 2.8627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268357  Sterimol/B1: 1.99807  Sterimol/B2: 2.18607  Sterimol/B3: 5.87348
  Sterimol/B4: 8.83989  Sterimol/L: 13.0641 
 
 Surface and Volume Properties
  Accessible surface: 507.54  Positive charged surface: 298.326  Negative charged surface: 209.214  Volume: 270.625
  Hydrophobic surface: 368.07  Hydrophilic surface: 139.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.