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IFLAB-ZINC04941120

 MMsINC code: MMs02068365
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1c2c(ncc1C(=O)Nc1ccc(OC)cc1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C21H17ClN4O2/c1-13-18-19(22)17(21(27)24-14-8-10-16(28-2)11-9-14)12-23-20(18)26(25-13)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=137.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -6.43244  SlogP: 4.64322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140604  Sterimol/B1: 1.969  Sterimol/B2: 2.55102  Sterimol/B3: 3.46451
  Sterimol/B4: 9.35678  Sterimol/L: 20.6091 
 
 Surface and Volume Properties
  Accessible surface: 642.72  Positive charged surface: 386.834  Negative charged surface: 250.235  Volume: 357.625
  Hydrophobic surface: 590.518  Hydrophilic surface: 52.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.