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NCID-ZINC01723463

 MMsINC code: MMs02347732
Type: Neutral
Formula: C15H16N2O3
SMILES:   O(C)c1cc2c(nc3c(CN(C3)C(OCC)=O)c2)cc1
InChI:   InChI=1/C15H16N2O3/c1-3-20-15(18)17-8-11-6-10-7-12(19-2)4-5-13(10)16-14(11)9-17/h4-7H,3,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -2.74329  SlogP: 3.2483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105335  Sterimol/B1: 2.37487  Sterimol/B2: 2.38844  Sterimol/B3: 2.88077
  Sterimol/B4: 5.39909  Sterimol/L: 18.7634 
 
 Surface and Volume Properties
  Accessible surface: 524.443  Positive charged surface: 380.674  Negative charged surface: 138.088  Volume: 259.875
  Hydrophobic surface: 417.322  Hydrophilic surface: 107.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.