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IBS-ZINC04854850

 MMsINC code: MMs01901447
Type: Neutral
Formula: C18H17ClN4
SMILES:   Clc1nnc(N\N=C\c2ccc(cc2)C(C)C)c2c1cccc2
InChI:   InChI=1/C18H17ClN4/c1-12(2)14-9-7-13(8-10-14)11-20-22-18-16-6-4-3-5-15(16)17(19)21-23-18/h3-12H,1-2H3,(H,22,23)/b20-11+

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Potential Energy
Epot(MMFF94)=111.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.815 g/mol  logS: -6.48064  SlogP: 4.8526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191652  Sterimol/B1: 2.37452  Sterimol/B2: 4.87472  Sterimol/B3: 5.0519
  Sterimol/B4: 5.31583  Sterimol/L: 18.3404 
 
 Surface and Volume Properties
  Accessible surface: 593.355  Positive charged surface: 303.074  Negative charged surface: 279.21  Volume: 314.125
  Hydrophobic surface: 459.926  Hydrophilic surface: 133.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.