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ASINEX-ZINC04249382

 MMsINC code: MMs00321785
Type: Neutral
Formula: C17H18ClN5O2
SMILES:   Clc1cccc(N2CCCn3c4c(nc23)N(C)C(=O)N(C)C4=O)c1C
InChI:   InChI=1/C17H18ClN5O2/c1-10-11(18)6-4-7-12(10)22-8-5-9-23-13-14(19-16(22)23)20(2)17(25)21(3)15(13)24/h4,6-7H,5,8-9H2,1-3H3

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Potential Energy
Epot(MMFF94)=18.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.817 g/mol  logS: -4.28671  SlogP: 3.29492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125909  Sterimol/B1: 2.01331  Sterimol/B2: 4.82113  Sterimol/B3: 6.2388
  Sterimol/B4: 6.5365  Sterimol/L: 14.7381 
 
 Surface and Volume Properties
  Accessible surface: 571.788  Positive charged surface: 385.89  Negative charged surface: 185.898  Volume: 323.75
  Hydrophobic surface: 477.135  Hydrophilic surface: 94.653
 
 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.