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CHEMDIV-ZINC00756748

 MMsINC code: MMs00858661
Type: Neutral
Formula: C19H16ClN5O2
SMILES:   Clc1ccc(-n2ncc3c2ncnc3Nc2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C19H16ClN5O2/c1-26-14-7-8-16(17(9-14)27-2)24-18-15-10-23-25(19(15)22-11-21-18)13-5-3-12(20)4-6-13/h3-11H,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=124.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.823 g/mol  logS: -5.81946  SlogP: 4.2297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119336  Sterimol/B1: 1.969  Sterimol/B2: 2.83664  Sterimol/B3: 2.83739
  Sterimol/B4: 8.56708  Sterimol/L: 19.9149 
 
 Surface and Volume Properties
  Accessible surface: 634.63  Positive charged surface: 412.087  Negative charged surface: 216.303  Volume: 340.375
  Hydrophobic surface: 548.778  Hydrophilic surface: 85.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.