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IFLAB-ZINC01903672

 MMsINC code: MMs01987701
Type: Neutral
Formula: C17H15N3O4
SMILES:   O(C)c1cc2c(ncnc2Nc2ccc(cc2)C(O)=O)cc1OC
InChI:   InChI=1/C17H15N3O4/c1-23-14-7-12-13(8-15(14)24-2)18-9-19-16(12)20-11-5-3-10(4-6-11)17(21)22/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)=97.0396 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: 0.0177636  Sterimol/B1: 2.33909  Sterimol/B2: 2.38819  Sterimol/B3: 3.11369
  Sterimol/B4: 8.56573  Sterimol/L: 18.0476 
 
 Surface and Volume Properties
  Accessible surface: 561.953  Positive charged surface: 394.792  Negative charged surface: 161.467  Volume: 295.625
  Hydrophobic surface: 373.176  Hydrophilic surface: 188.777
 
 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


MMs01987702
IFLAB-ZINC01903672