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PUBCHEM-ZINC00266966

 MMsINC code: MMs02648169
Type: Neutral
Formula: C19H15N3O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)N\N=C\c2ccc(cc2)C(O)=O)c1C
InChI:   InChI=1/C19H15N3O4/c1-12-16(17(22-26-12)14-5-3-2-4-6-14)18(23)21-20-11-13-7-9-15(10-8-13)19(24)25/h2-11H,1H3,(H,21,23)(H,24,25)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.346 g/mol  logS: -4.86247  SlogP: 3.11212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618455  Sterimol/B1: 2.21056  Sterimol/B2: 3.33944  Sterimol/B3: 4.38336
  Sterimol/B4: 10.3223  Sterimol/L: 17.0837 
 
 Surface and Volume Properties
  Accessible surface: 618.095  Positive charged surface: 313.293  Negative charged surface: 304.801  Volume: 320.625
  Hydrophobic surface: 431.894  Hydrophilic surface: 186.201
 
 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


MMs02648170
PUBCHEM-ZINC00266966