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PUBCHEM-ZINC04238222

 MMsINC code: MMs03105909
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(cc1)C1=Nc2c(ncnc2)N(CCc2ccccc2OC)C1=O
InChI:   InChI=1/C21H17ClN4O2/c1-28-18-5-3-2-4-14(18)10-11-26-20-17(12-23-13-24-20)25-19(21(26)27)15-6-8-16(22)9-7-15/h2-9,12-13H,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=107.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -5.68152  SlogP: 3.84867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171384  Sterimol/B1: 2.60062  Sterimol/B2: 2.96512  Sterimol/B3: 4.79355
  Sterimol/B4: 7.39018  Sterimol/L: 17.6503 
 
 Surface and Volume Properties
  Accessible surface: 626.325  Positive charged surface: 387.495  Negative charged surface: 238.83  Volume: 355.375
  Hydrophobic surface: 539.752  Hydrophilic surface: 86.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.