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COMGENEX-ZINC06770930

 MMsINC code: MMs01203910
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1ccc(-n2nc(C)c(C(O)=O)c2C)cc1
InChI:   InChI=1/C12H11ClN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=56.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -2.86926  SlogP: 2.84074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642126  Sterimol/B1: 2.3044  Sterimol/B2: 2.30744  Sterimol/B3: 3.50514
  Sterimol/B4: 6.25179  Sterimol/L: 14.0144 
 
 Surface and Volume Properties
  Accessible surface: 457.095  Positive charged surface: 208.894  Negative charged surface: 248.201  Volume: 225.375
  Hydrophobic surface: 350.799  Hydrophilic surface: 106.296
 
 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


MMs01203911
COMGENEX-ZINC06770930