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PUBCHEM-ZINC04641669

 MMsINC code: MMs03144669
Type: Neutral
Formula: C17H14ClN3O3
SMILES:   Clc1ccc(NC(=O)C2=Cc3c(OC2=N)c(ncc3CO)C)cc1
InChI:   InChI=1/C17H14ClN3O3/c1-9-15-13(10(8-22)7-20-9)6-14(16(19)24-15)17(23)21-12-4-2-11(18)3-5-12/h2-7,19,22H,8H2,1H3,(H,21,23)/b19-16-

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Potential Energy
Epot(MMFF94)=85.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.77 g/mol  logS: -4.53834  SlogP: 3.19389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237266  Sterimol/B1: 2.08304  Sterimol/B2: 2.54176  Sterimol/B3: 3.18472
  Sterimol/B4: 8.53122  Sterimol/L: 17.1654 
 
 Surface and Volume Properties
  Accessible surface: 566.194  Positive charged surface: 331.578  Negative charged surface: 234.615  Volume: 303.125
  Hydrophobic surface: 410.156  Hydrophilic surface: 156.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.