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PUBCHEM-ZINC06069189

 MMsINC code: MMs03522101
Type: Neutral
Formula: C11H14N2O2
SMILES:   Oc1c(c2c([nH]cc2CCN)cc1O)C
InChI:   InChI=1/C11H14N2O2/c1-6-10-7(2-3-12)5-13-8(10)4-9(14)11(6)15/h4-5,13-15H,2-3,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -0.83774  SlogP: 1.38869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744581  Sterimol/B1: 2.3402  Sterimol/B2: 2.54356  Sterimol/B3: 3.15651
  Sterimol/B4: 6.93107  Sterimol/L: 12.2764 
 
 Surface and Volume Properties
  Accessible surface: 408.156  Positive charged surface: 286.08  Negative charged surface: 117.201  Volume: 197.375
  Hydrophobic surface: 205.112  Hydrophilic surface: 203.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03522102
PUBCHEM-ZINC06069189