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KEYORGANICS-ZINC03052950

 MMsINC code: MMs02111903
Type: Tautomer
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)=95.9947 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: 0.145983  Sterimol/B1: 2.2235  Sterimol/B2: 3.07026  Sterimol/B3: 4.36103
  Sterimol/B4: 7.72665  Sterimol/L: 14.3586 
 
 Surface and Volume Properties
  Accessible surface: 509.838  Positive charged surface: 256.044  Negative charged surface: 253.795  Volume: 259.375
  Hydrophobic surface: 411.021  Hydrophilic surface: 98.817
 
 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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Parent related molecule:


MMs02111900
KEYORGANICS-ZINC03052950