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PUBCHEM-ZINC00389290

 MMsINC code: MMs02671357
Type: Neutral
Formula: C11H12N2O2
SMILES:   O(C)c1cc2c(ncnc2C)cc1OC
InChI:   InChI=1/C11H12N2O2/c1-7-8-4-10(14-2)11(15-3)5-9(8)13-6-12-7/h4-6H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -2.54857  SlogP: 1.95542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284768  Sterimol/B1: 2.37614  Sterimol/B2: 2.51208  Sterimol/B3: 5.59545
  Sterimol/B4: 5.83245  Sterimol/L: 12.2559 
 
 Surface and Volume Properties
  Accessible surface: 406.177  Positive charged surface: 316.498  Negative charged surface: 84.3687  Volume: 196.5
  Hydrophobic surface: 321.207  Hydrophilic surface: 84.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.