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ENAMINE-ZINC05603812

 MMsINC code: MMs01626976
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cc2nccc(N\N=C\c3cc(OCC)c(O)cc3)c2cc1
InChI:   InChI=1/C18H16ClN3O2/c1-2-24-18-9-12(3-6-17(18)23)11-21-22-15-7-8-20-16-10-13(19)4-5-14(15)16/h3-11,23H,2H2,1H3,(H,20,22)/b21-11+

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Potential Energy
Epot(MMFF94)=94.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -4.34538  SlogP: 4.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433622  Sterimol/B1: 2.38052  Sterimol/B2: 2.38247  Sterimol/B3: 2.71944
  Sterimol/B4: 7.32107  Sterimol/L: 19.0269 
 
 Surface and Volume Properties
  Accessible surface: 605.918  Positive charged surface: 352.952  Negative charged surface: 247.681  Volume: 315.875
  Hydrophobic surface: 472.94  Hydrophilic surface: 132.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.