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CHEMDIV-ZINC04960830

 MMsINC code: MMs00974180
Type: Neutral
Formula: C21H17Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1NC1N(C(=O)c2c1nccc2)c1ccc(OCC)cc1
InChI:   InChI=1/C21H17Cl2N3O2/c1-2-28-15-8-6-14(7-9-15)26-20(19-16(21(26)27)4-3-11-24-19)25-18-10-5-13(22)12-17(18)23/h3-12,20,25H,2H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=111.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.292 g/mol  logS: -5.58376  SlogP: 5.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053214  Sterimol/B1: 3.51313  Sterimol/B2: 5.09064  Sterimol/B3: 6.54164
  Sterimol/B4: 7.36433  Sterimol/L: 16.5403 
 
 Surface and Volume Properties
  Accessible surface: 655.622  Positive charged surface: 338.318  Negative charged surface: 317.304  Volume: 365.625
  Hydrophobic surface: 583.336  Hydrophilic surface: 72.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.