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CHEMDIV-ZINC04927502

 MMsINC code: MMs00968805
Type: Neutral
Formula: C15H14N2O
SMILES:   OC1C(NN=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H14N2O/c18-15-13(11-7-3-1-4-8-11)16-17-14(15)12-9-5-2-6-10-12/h1-10,13,15-16,18H/t13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=102.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -3.19605  SlogP: 2.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115427  Sterimol/B1: 2.89504  Sterimol/B2: 3.71551  Sterimol/B3: 4.21829
  Sterimol/B4: 5.15461  Sterimol/L: 14.3013 
 
 Surface and Volume Properties
  Accessible surface: 462.331  Positive charged surface: 270.808  Negative charged surface: 191.523  Volume: 240.5
  Hydrophobic surface: 385.921  Hydrophilic surface: 76.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.