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CHEMDIV-ZINC00756750

 MMsINC code: MMs00858663
Type: Neutral
Formula: C19H16ClN5O2
SMILES:   Clc1ccc(-n2ncc3c2ncnc3Nc2cc(OC)ccc2OC)cc1
InChI:   InChI=1/C19H16ClN5O2/c1-26-14-7-8-17(27-2)16(9-14)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)=125.341 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: 0.0124613  Sterimol/B1: 2.57079  Sterimol/B2: 2.74802  Sterimol/B3: 2.97351
  Sterimol/B4: 9.26058  Sterimol/L: 18.5785 
 
 Surface and Volume Properties
  Accessible surface: 631.663  Positive charged surface: 416.715  Negative charged surface: 209.278  Volume: 341.375
  Hydrophobic surface: 544.631  Hydrophilic surface: 87.032
 
 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.