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COMGENEX-ZINC06773001

 MMsINC code: MMs01204866
Type: Neutral
Formula: C16H18Cl2N2O2
SMILES:   Clc1cc(-n2nc(C(C)C)c(C(O)=O)c2C(C)C)ccc1Cl
InChI:   InChI=1/C16H18Cl2N2O2/c1-8(2)14-13(16(21)22)15(9(3)4)20(19-14)10-5-6-11(17)12(18)7-10/h5-9H,1-4H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=72.5952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.238 g/mol  logS: -4.41063  SlogP: 5.1241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166218  Sterimol/B1: 2.77872  Sterimol/B2: 3.64892  Sterimol/B3: 4.81368
  Sterimol/B4: 7.36382  Sterimol/L: 14.0654 
 
 Surface and Volume Properties
  Accessible surface: 558.509  Positive charged surface: 271.627  Negative charged surface: 286.881  Volume: 305.125
  Hydrophobic surface: 405.848  Hydrophilic surface: 152.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01204867
COMGENEX-ZINC06773001