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ENAMINE-ZINC06997460

 MMsINC code: MMs01717518
Type: Neutral
Formula: C17H15Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1-c1nc2n(nc(c2c(c1)C(OCC)=O)C)C
InChI:   InChI=1/C17H15Cl2N3O2/c1-4-24-17(23)12-8-14(11-6-5-10(18)7-13(11)19)20-16-15(12)9(2)21-22(16)3/h5-8H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=78.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.232 g/mol  logS: -6.42662  SlogP: 4.78642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723322  Sterimol/B1: 2.18865  Sterimol/B2: 3.22793  Sterimol/B3: 4.2063
  Sterimol/B4: 10.4894  Sterimol/L: 14.9777 
 
 Surface and Volume Properties
  Accessible surface: 598.783  Positive charged surface: 333.512  Negative charged surface: 257.37  Volume: 318.5
  Hydrophobic surface: 527.859  Hydrophilic surface: 70.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.