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KEYORGANICS-ZINC04024561

 MMsINC code: MMs02116869
Type: Neutral
Formula: C15H11ClN2O
SMILES:   Clc1ccc(cc1)C(=O)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C15H11ClN2O/c1-10-6-7-18-13(9-17-14(18)8-10)15(19)11-2-4-12(16)5-3-11/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=72.8922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.719 g/mol  logS: -3.90614  SlogP: 3.6551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148455  Sterimol/B1: 2.56008  Sterimol/B2: 2.57068  Sterimol/B3: 3.67829
  Sterimol/B4: 3.93949  Sterimol/L: 16.3864 
 
 Surface and Volume Properties
  Accessible surface: 478.366  Positive charged surface: 227.266  Negative charged surface: 251.1  Volume: 247.75
  Hydrophobic surface: 423.561  Hydrophilic surface: 54.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.