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ASINEX-ZINC00816390

 MMsINC code: MMs00178911
Type: Neutral
Formula: C19H17ClFN5O2
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C19H17ClFN5O2/c1-12-15(17(24-28-12)16-13(20)4-2-5-14(16)21)18(27)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h2-7H,8-11H2,1H3

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Potential Energy
Epot(MMFF94)=114.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.829 g/mol  logS: -5.1844  SlogP: 3.19492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199653  Sterimol/B1: 2.08353  Sterimol/B2: 4.33304  Sterimol/B3: 4.57423
  Sterimol/B4: 9.03527  Sterimol/L: 15.128 
 
 Surface and Volume Properties
  Accessible surface: 602.174  Positive charged surface: 367.307  Negative charged surface: 234.867  Volume: 349.5
  Hydrophobic surface: 531.942  Hydrophilic surface: 70.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.