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KEYORGANICS-ZINC04038324

 MMsINC code: MMs02117852
Type: Neutral
Formula: C12H10Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1-n1nc(C)c(C(O)=O)c1C
InChI:   InChI=1/C12H10Cl2N2O2/c1-6-11(12(17)18)7(2)16(15-6)10-4-3-8(13)5-9(10)14/h3-5H,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=57.1133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.13 g/mol  logS: -3.60355  SlogP: 3.49414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780024  Sterimol/B1: 2.29991  Sterimol/B2: 2.43727  Sterimol/B3: 4.12221
  Sterimol/B4: 6.22186  Sterimol/L: 14.013 
 
 Surface and Volume Properties
  Accessible surface: 472.055  Positive charged surface: 192.538  Negative charged surface: 279.517  Volume: 239.25
  Hydrophobic surface: 370.185  Hydrophilic surface: 101.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02117853
KEYORGANICS-ZINC04038324