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MAYBRIDGE-ZINC00116818

 MMsINC code: MMs02134429
Type: Neutral
Formula: C12H14N2O3
SMILES:   O(C)c1cc2c(ncnc2OCC)cc1OC
InChI:   InChI=1/C12H14N2O3/c1-4-17-12-8-5-10(15-2)11(16-3)6-9(8)13-7-14-12/h5-7H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -2.92403  SlogP: 2.0457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206838  Sterimol/B1: 2.37508  Sterimol/B2: 2.37588  Sterimol/B3: 5.2451
  Sterimol/B4: 6.33214  Sterimol/L: 14.6247 
 
 Surface and Volume Properties
  Accessible surface: 461.066  Positive charged surface: 372.681  Negative charged surface: 82.8498  Volume: 222.5
  Hydrophobic surface: 350.807  Hydrophilic surface: 110.259
 
 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.