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KEYORGANICS-ZINC01394401

 MMsINC code: MMs02102070
Type: Neutral
Formula: C19H14N2O3
SMILES:   o1c2ncnc(Oc3ccccc3OC)c2cc1-c1ccccc1
InChI:   InChI=1/C19H14N2O3/c1-22-15-9-5-6-10-16(15)23-18-14-11-17(13-7-3-2-4-8-13)24-19(14)21-12-20-18/h2-12H,1H3

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Potential Energy
Epot(MMFF94)=83.7954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.332 g/mol  logS: -7.0371  SlogP: 4.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102095  Sterimol/B1: 2.33916  Sterimol/B2: 2.90017  Sterimol/B3: 6.61427
  Sterimol/B4: 7.0237  Sterimol/L: 17.3283 
 
 Surface and Volume Properties
  Accessible surface: 574.811  Positive charged surface: 364.069  Negative charged surface: 205.416  Volume: 301.125
  Hydrophobic surface: 489.891  Hydrophilic surface: 84.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.