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MAYBRIDGE-ZINC00113244

 MMsINC code: MMs02133804
Type: Neutral
Formula: C13H13Cl2N3O2
SMILES:   Clc1c(Nc2[nH]nc(C)c2C(OCC)=O)cccc1Cl
InChI:   InChI=1/C13H13Cl2N3O2/c1-3-20-13(19)10-7(2)17-18-12(10)16-9-6-4-5-8(14)11(9)15/h4-6H,3H2,1-2H3,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=84.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.172 g/mol  logS: -4.24341  SlogP: 3.94522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823696  Sterimol/B1: 2.18758  Sterimol/B2: 2.24779  Sterimol/B3: 5.12192
  Sterimol/B4: 7.94148  Sterimol/L: 14.0041 
 
 Surface and Volume Properties
  Accessible surface: 538.335  Positive charged surface: 256.977  Negative charged surface: 281.358  Volume: 267.5
  Hydrophobic surface: 438.261  Hydrophilic surface: 100.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.