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KEYORGANICS-ZINC01398109

 MMsINC code: MMs02104618
Type: Neutral
Formula: C14H11ClN4O2
SMILES:   Clc1ccc(Oc2nccc(OC)c2-c2nc[nH]n2)cc1
InChI:   InChI=1/C14H11ClN4O2/c1-20-11-6-7-16-14(12(11)13-17-8-18-19-13)21-10-4-2-9(15)3-5-10/h2-8H,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=78.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.721 g/mol  logS: -4.28954  SlogP: 3.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686702  Sterimol/B1: 3.21703  Sterimol/B2: 3.3883  Sterimol/B3: 3.75164
  Sterimol/B4: 7.93814  Sterimol/L: 15.6613 
 
 Surface and Volume Properties
  Accessible surface: 527.586  Positive charged surface: 356.119  Negative charged surface: 171.467  Volume: 262.625
  Hydrophobic surface: 449.843  Hydrophilic surface: 77.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.