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ASINEX-ZINC04999816

 MMsINC code: MMs00428844
Type: Neutral
Formula: C12H11ClN2O3
SMILES:   Clc1cc(-n2nc(C)c(CC(O)=O)c2O)ccc1
InChI:   InChI=1/C12H11ClN2O3/c1-7-10(6-11(16)17)12(18)15(14-7)9-4-2-3-8(13)5-9/h2-5,18H,6H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=62.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.684 g/mol  logS: -2.56665  SlogP: 2.16679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821604  Sterimol/B1: 2.39529  Sterimol/B2: 2.72538  Sterimol/B3: 4.111
  Sterimol/B4: 6.69745  Sterimol/L: 13.659 
 
 Surface and Volume Properties
  Accessible surface: 467.835  Positive charged surface: 233.257  Negative charged surface: 234.578  Volume: 230
  Hydrophobic surface: 334.73  Hydrophilic surface: 133.105
 
 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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Ions/Tautomers related molecules


MMs00428845
ASINEX-ZINC04999816