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KEYORGANICS-ZINC03052950

 MMsINC code: MMs02111900
Type: Neutral
Formula: C14H13ClN2O3
SMILES:   Clc1ccc(-n2nc(C)c(/C(/O)=C/C(=O)C)c2O)cc1
InChI:   InChI=1/C14H13ClN2O3/c1-8(18)7-12(19)13-9(2)16-17(14(13)20)11-5-3-10(15)4-6-11/h3-7,19-20H,1-2H3/b12-7-

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Potential Energy
Epot(MMFF94)=76.9666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.722 g/mol  logS: -3.02795  SlogP: 3.02762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752144  Sterimol/B1: 2.1675  Sterimol/B2: 3.47064  Sterimol/B3: 3.55251
  Sterimol/B4: 7.53618  Sterimol/L: 16.4165 
 
 Surface and Volume Properties
  Accessible surface: 522.013  Positive charged surface: 255.695  Negative charged surface: 266.318  Volume: 260.5
  Hydrophobic surface: 408.864  Hydrophilic surface: 113.149
 
 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


MMs02111901
KEYORGANICS-ZINC03052950


MMs02111902
KEYORGANICS-ZINC03052950


MMs02111904
KEYORGANICS-ZINC03052950


MMs02111903
KEYORGANICS-ZINC03052950