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COMGENEX-ZINC06770809

 MMsINC code: MMs01203791
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1cc(-n2nc(C)c(C(O)=O)c2C)ccc1
InChI:   InChI=1/C12H11ClN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-5-3-4-9(13)6-10/h3-6H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=55.0175 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: 0.068612  Sterimol/B1: 2.28298  Sterimol/B2: 2.29422  Sterimol/B3: 3.9382
  Sterimol/B4: 6.27413  Sterimol/L: 12.8199 
 
 Surface and Volume Properties
  Accessible surface: 455.838  Positive charged surface: 208.147  Negative charged surface: 247.691  Volume: 222.375
  Hydrophobic surface: 349.542  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


MMs01203792
COMGENEX-ZINC06770809