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MAYBRIDGE-ZINC00149038

 MMsINC code: MMs02141312
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1ccc(cc1)Cn1cnc(C(O)=O)c1C
InChI:   InChI=1/C12H11ClN2O2/c1-8-11(12(16)17)14-7-15(8)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=46.9042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -2.82101  SlogP: 2.85782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161729  Sterimol/B1: 2.4691  Sterimol/B2: 2.97393  Sterimol/B3: 4.9242
  Sterimol/B4: 6.03598  Sterimol/L: 13.7675 
 
 Surface and Volume Properties
  Accessible surface: 437.708  Positive charged surface: 233.217  Negative charged surface: 204.491  Volume: 223.375
  Hydrophobic surface: 312.494  Hydrophilic surface: 125.214
 
 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


MMs02141313
MAYBRIDGE-ZINC00149038