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AURORAFEINCHEMIE-ZINC06666883

 MMsINC code: MMs00479297
Type: Neutral
Formula: C13H14N2O
SMILES:   O=C1C=C(NC(N)=C1Cc1ccccc1)C
InChI:   InChI=1/C13H14N2O/c1-9-7-12(16)11(13(14)15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,14,15,16)

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Potential Energy
Epot(MMFF94)=32.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.268 g/mol  logS: -2.57405  SlogP: 1.47547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144829  Sterimol/B1: 2.51653  Sterimol/B2: 3.45402  Sterimol/B3: 4.88849
  Sterimol/B4: 4.93345  Sterimol/L: 12.7588 
 
 Surface and Volume Properties
  Accessible surface: 418.009  Positive charged surface: 257.82  Negative charged surface: 160.189  Volume: 213.875
  Hydrophobic surface: 320.162  Hydrophilic surface: 97.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.