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IBS-ZINC02229275

 MMsINC code: MMs01809717
Type: Neutral
Formula: C18H20ClN5O2
SMILES:   Clc1cc(N2CCCn3c4c(nc23)N(C)C(=O)N(CC)C4=O)c(cc1)C
InChI:   InChI=1/C18H20ClN5O2/c1-4-22-16(25)14-15(21(3)18(22)26)20-17-23(8-5-9-24(14)17)13-10-12(19)7-6-11(13)2/h6-7,10H,4-5,8-9H2,1-3H3

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Potential Energy
Epot(MMFF94)=15.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.844 g/mol  logS: -4.61392  SlogP: 3.68502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105199  Sterimol/B1: 4.0579  Sterimol/B2: 4.85171  Sterimol/B3: 5.42331
  Sterimol/B4: 5.4917  Sterimol/L: 15.9501 
 
 Surface and Volume Properties
  Accessible surface: 598.406  Positive charged surface: 388.222  Negative charged surface: 210.184  Volume: 338.625
  Hydrophobic surface: 492.569  Hydrophilic surface: 105.837
 
 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.