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PUBCHEM-ZINC01550967

 MMsINC code: MMs02814234
Type: Neutral
Formula: C15H19ClN4O2
SMILES:   Clc1ccc(cc1)C(O)(C(\C=N\OC)(C)C)Cn1ncnc1
InChI:   InChI=1/C15H19ClN4O2/c1-14(2,8-19-22-3)15(21,9-20-11-17-10-18-20)12-4-6-13(16)7-5-12/h4-8,10-11,21H,9H2,1-3H3/b19-8+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=99.5902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.796 g/mol  logS: -2.7226  SlogP: 3.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386828  Sterimol/B1: 2.43699  Sterimol/B2: 4.21766  Sterimol/B3: 5.43393
  Sterimol/B4: 7.26277  Sterimol/L: 13.0229 
 
 Surface and Volume Properties
  Accessible surface: 535.72  Positive charged surface: 354.276  Negative charged surface: 181.443  Volume: 299.25
  Hydrophobic surface: 406.262  Hydrophilic surface: 129.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.