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AURORAFEINCHEMIE-ZINC06664736

 MMsINC code: MMs00477534
Type: Neutral
Formula: C17H15N3O
SMILES:   O=C1C=C(NN=C1c1ccccc1)Nc1ccc(cc1)C
InChI:   InChI=1/C17H15N3O/c1-12-7-9-14(10-8-12)18-16-11-15(21)17(20-19-16)13-5-3-2-4-6-13/h2-11H,1H3,(H2,18,19,21)

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Potential Energy
Epot(MMFF94)=96.6746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -4.65409  SlogP: 2.82492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311832  Sterimol/B1: 2.69759  Sterimol/B2: 2.84658  Sterimol/B3: 3.1147
  Sterimol/B4: 6.68241  Sterimol/L: 16.6235 
 
 Surface and Volume Properties
  Accessible surface: 520.686  Positive charged surface: 293.044  Negative charged surface: 227.642  Volume: 271.625
  Hydrophobic surface: 430.467  Hydrophilic surface: 90.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.