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IBS-ZINC05093580

 MMsINC code: MMs01922255
Type: Neutral
Formula: C17H20ClN3O
SMILES:   Clc1ccc(cc1)\C=C/1\CCCC(C)C\1(O)Cn1ncnc1
InChI:   InChI=1/C17H20ClN3O/c1-13-3-2-4-15(9-14-5-7-16(18)8-6-14)17(13,22)10-21-12-19-11-20-21/h5-9,11-13,22H,2-4,10H2,1H3/b15-9+/t13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=96.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.82 g/mol  logS: -3.84374  SlogP: 3.8326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150782  Sterimol/B1: 2.16521  Sterimol/B2: 4.28539  Sterimol/B3: 4.52073
  Sterimol/B4: 5.71708  Sterimol/L: 16.5173 
 
 Surface and Volume Properties
  Accessible surface: 535.647  Positive charged surface: 328.437  Negative charged surface: 207.21  Volume: 301
  Hydrophobic surface: 424.747  Hydrophilic surface: 110.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.