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PUBCHEM-ZINC00331751

 MMsINC code: MMs02656814
Type: Neutral
Formula: C18H17N3O4
SMILES:   O=C/1NC(=O)N\C\1=C\c1cc(n(c1C)-c1ccc(cc1C)C(O)=O)C
InChI:   InChI=1/C18H17N3O4/c1-9-6-12(17(23)24)4-5-15(9)21-10(2)7-13(11(21)3)8-14-16(22)20-18(25)19-14/h4-8H,1-3H3,(H,23,24)(H2,19,20,22,25)/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.351 g/mol  logS: -3.39749  SlogP: 2.28106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100476  Sterimol/B1: 2.14353  Sterimol/B2: 3.89152  Sterimol/B3: 5.18026
  Sterimol/B4: 5.86323  Sterimol/L: 18.2654 
 
 Surface and Volume Properties
  Accessible surface: 558.342  Positive charged surface: 336.438  Negative charged surface: 221.904  Volume: 312.375
  Hydrophobic surface: 310.093  Hydrophilic surface: 248.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02656815
PUBCHEM-ZINC00331751