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CHEMDIV-ZINC02713266

 MMsINC code: MMs00885223
Type: Neutral
Formula: C19H19ClN4O2
SMILES:   Clc1cc(-n2nnc(C(=O)Nc3cccc(C)c3C)c2C)c(OC)cc1
InChI:   InChI=1/C19H19ClN4O2/c1-11-6-5-7-15(12(11)2)21-19(25)18-13(3)24(23-22-18)16-10-14(20)8-9-17(16)26-4/h5-10H,1-4H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=119.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.84 g/mol  logS: -4.91441  SlogP: 4.10686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476001  Sterimol/B1: 3.55673  Sterimol/B2: 4.0451  Sterimol/B3: 4.25929
  Sterimol/B4: 5.83707  Sterimol/L: 18.3862 
 
 Surface and Volume Properties
  Accessible surface: 627.206  Positive charged surface: 343.662  Negative charged surface: 283.544  Volume: 344.75
  Hydrophobic surface: 552.84  Hydrophilic surface: 74.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.