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KEYORGANICS-ZINC01384921

 MMsINC code: MMs02095582
Type: Neutral
Formula: C20H17ClN4O
SMILES:   Clc1ccc(-n2nc(cc2-c2c(nn(c2O)-c2ccccc2)C)C)cc1
InChI:   InChI=1/C20H17ClN4O/c1-13-12-18(24(22-13)17-10-8-15(21)9-11-17)19-14(2)23-25(20(19)26)16-6-4-3-5-7-16/h3-12,26H,1-2H3

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Potential Energy
Epot(MMFF94)=122.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.836 g/mol  logS: -5.39826  SlogP: 4.70084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153357  Sterimol/B1: 3.22083  Sterimol/B2: 4.27098  Sterimol/B3: 5.10385
  Sterimol/B4: 8.66386  Sterimol/L: 15.6941 
 
 Surface and Volume Properties
  Accessible surface: 610.373  Positive charged surface: 301.171  Negative charged surface: 309.202  Volume: 340.125
  Hydrophobic surface: 571.083  Hydrophilic surface: 39.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.