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KEYORGANICS-ZINC01401026

 MMsINC code: MMs02106493
Type: Neutral
Formula: C17H15N3O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)CC#N
InChI:   InChI=1/C17H15N3O2/c18-11-10-17(21)20-19-12-14-6-8-16(9-7-14)22-13-15-4-2-1-3-5-15/h1-9,12H,10,13H2,(H,20,21)/b19-12+

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Potential Energy
Epot(MMFF94)=82.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -3.84782  SlogP: 2.89578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028394  Sterimol/B1: 3.61747  Sterimol/B2: 3.6175  Sterimol/B3: 4.45257
  Sterimol/B4: 5.1892  Sterimol/L: 20.4141 
 
 Surface and Volume Properties
  Accessible surface: 587.485  Positive charged surface: 339.689  Negative charged surface: 247.796  Volume: 290.625
  Hydrophobic surface: 413.575  Hydrophilic surface: 173.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.