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CHEMSTAR-ZINC04554848

 MMsINC code: MMs01118430
Type: Neutral
Formula: C19H17ClN4O2
SMILES:   Clc1ccc(cc1)CC(=O)N\N=C\c1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C19H17ClN4O2/c1-13-17(19(26)24(23-13)16-5-3-2-4-6-16)12-21-22-18(25)11-14-7-9-15(20)10-8-14/h2-10,12,26H,11H2,1H3,(H,22,25)/b21-12+

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Potential Energy
Epot(MMFF94)=123.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.824 g/mol  logS: -4.75052  SlogP: 3.23249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374826  Sterimol/B1: 1.969  Sterimol/B2: 3.39864  Sterimol/B3: 3.91371
  Sterimol/B4: 9.4246  Sterimol/L: 18.9639 
 
 Surface and Volume Properties
  Accessible surface: 651.378  Positive charged surface: 348.809  Negative charged surface: 302.57  Volume: 339.5
  Hydrophobic surface: 540.502  Hydrophilic surface: 110.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.