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KEYORGANICS-ZINC01391257

 MMsINC code: MMs02099797
Type: Neutral
Formula: C15H14ClN5O
SMILES:   Clc1ccc(OC(C)c2nc(ncc2)Cn2ncnc2)cc1
InChI:   InChI=1/C15H14ClN5O/c1-11(22-13-4-2-12(16)3-5-13)14-6-7-18-15(20-14)8-21-10-17-9-19-21/h2-7,9-11H,8H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=72.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.764 g/mol  logS: -3.41267  SlogP: 3.2717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111887  Sterimol/B1: 2.11742  Sterimol/B2: 2.83745  Sterimol/B3: 5.77872
  Sterimol/B4: 6.36707  Sterimol/L: 15.7384 
 
 Surface and Volume Properties
  Accessible surface: 567.45  Positive charged surface: 353.087  Negative charged surface: 214.363  Volume: 288.125
  Hydrophobic surface: 442.456  Hydrophilic surface: 124.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.