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CHEMBRIDGE-ZINC04150213

 MMsINC code: MMs00763539
Type: Neutral
Formula: C11H12N2O3
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]nc(O)c1
InChI:   InChI=1/C11H12N2O3/c1-15-9-4-3-7(5-10(9)16-2)8-6-11(14)13-12-8/h3-6H,1-2H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=62.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -2.26617  SlogP: 1.7995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155106  Sterimol/B1: 2.14924  Sterimol/B2: 2.375  Sterimol/B3: 2.38639
  Sterimol/B4: 7.37407  Sterimol/L: 13.8278 
 
 Surface and Volume Properties
  Accessible surface: 438.077  Positive charged surface: 303.419  Negative charged surface: 134.658  Volume: 204.125
  Hydrophobic surface: 286.223  Hydrophilic surface: 151.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00763540
CHEMBRIDGE-ZINC04150213