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PUBCHEM-ZINC04239126

 MMsINC code: MMs03106654
Type: Neutral
Formula: C20H15ClN4O2
SMILES:   Clc1ccc(cc1)C1=Nc2c(nc(OCc3ccccc3)nc2)N(C)C1=O
InChI:   InChI=1/C20H15ClN4O2/c1-25-18-16(23-17(19(25)26)14-7-9-15(21)10-8-14)11-22-20(24-18)27-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3

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Potential Energy
Epot(MMFF94)=87.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.819 g/mol  logS: -6.22179  SlogP: 4.0726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029242  Sterimol/B1: 2.04599  Sterimol/B2: 3.17303  Sterimol/B3: 4.12522
  Sterimol/B4: 7.26431  Sterimol/L: 21.5049 
 
 Surface and Volume Properties
  Accessible surface: 630.984  Positive charged surface: 377.326  Negative charged surface: 253.658  Volume: 341.125
  Hydrophobic surface: 546.935  Hydrophilic surface: 84.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.