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PUBCHEM-ZINC01293039

 MMsINC code: MMs02795947
Type: Neutral
Formula: C17H15N3O4
SMILES:   O(C)c1cc(OC)ccc1Nc1ncnc2c1c(ccc2)C(O)=O
InChI:   InChI=1/C17H15N3O4/c1-23-10-6-7-12(14(8-10)24-2)20-16-15-11(17(21)22)4-3-5-13(15)18-9-19-16/h3-9H,1-2H3,(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)=116.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -4.13616  SlogP: 3.0888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319407  Sterimol/B1: 3.02555  Sterimol/B2: 3.40245  Sterimol/B3: 3.47029
  Sterimol/B4: 7.79131  Sterimol/L: 16.039 
 
 Surface and Volume Properties
  Accessible surface: 540.198  Positive charged surface: 373.296  Negative charged surface: 161.932  Volume: 291.375
  Hydrophobic surface: 394.236  Hydrophilic surface: 145.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02795948
PUBCHEM-ZINC01293039