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PUBCHEM-ZINC01017602

 MMsINC code: MMs02757999
Type: Neutral
Formula: C20H16ClN3O3
SMILES:   Clc1cc(C(=O)Nc2cccnc2)c(NC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H16ClN3O3/c1-27-16-7-4-13(5-8-16)19(25)24-18-9-6-14(21)11-17(18)20(26)23-15-3-2-10-22-12-15/h2-12H,1H3,(H,23,26)(H,24,25)

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Potential Energy
Epot(MMFF94)=124.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.819 g/mol  logS: -4.85139  SlogP: 4.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253064  Sterimol/B1: 2.52757  Sterimol/B2: 3.26875  Sterimol/B3: 5.03454
  Sterimol/B4: 9.11427  Sterimol/L: 15.3969 
 
 Surface and Volume Properties
  Accessible surface: 627.12  Positive charged surface: 372.008  Negative charged surface: 255.112  Volume: 340.625
  Hydrophobic surface: 541.161  Hydrophilic surface: 85.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.