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ASINEX-ZINC00819064

 MMsINC code: MMs00180262
Type: Neutral
Formula: C17H16ClN3O
SMILES:   Clc1cc(CNc2ncc(n2C)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C17H16ClN3O/c1-21-15(12-5-3-2-4-6-12)11-20-17(21)19-10-13-9-14(18)7-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=56.2478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.788 g/mol  logS: -4.81673  SlogP: 4.6838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570584  Sterimol/B1: 2.47507  Sterimol/B2: 4.40731  Sterimol/B3: 4.64728
  Sterimol/B4: 5.78769  Sterimol/L: 17.3926 
 
 Surface and Volume Properties
  Accessible surface: 559.968  Positive charged surface: 323.301  Negative charged surface: 236.667  Volume: 296.125
  Hydrophobic surface: 479.477  Hydrophilic surface: 80.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.