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PUBCHEM-ZINC01293250

 MMsINC code: MMs02796122
Type: Neutral
Formula: C17H15N3O3
SMILES:   O(CC)c1ccc(Nc2ncnc3c2ccc(c3)C(O)=O)cc1
InChI:   InChI=1/C17H15N3O3/c1-2-23-13-6-4-12(5-7-13)20-16-14-8-3-11(17(21)22)9-15(14)18-10-19-16/h3-10H,2H2,1H3,(H,21,22)(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -4.41299  SlogP: 3.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121562  Sterimol/B1: 2.7088  Sterimol/B2: 2.87827  Sterimol/B3: 3.73528
  Sterimol/B4: 5.16168  Sterimol/L: 19.1702 
 
 Surface and Volume Properties
  Accessible surface: 559.502  Positive charged surface: 350.384  Negative charged surface: 203.155  Volume: 288.125
  Hydrophobic surface: 355.687  Hydrophilic surface: 203.815
 
 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


MMs02796123
PUBCHEM-ZINC01293250