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PUBCHEM-ZINC06079844

 MMsINC code: MMs03532452
Type: Tautomer
Formula: C22H17N3O4
SMILES:   Oc1cc(ccc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C22H17N3O4/c26-17-5-1-4-16(11-17)19-18(20(27)15-6-9-23-10-7-15)21(28)22(29)25(19)13-14-3-2-8-24-12-14/h1-12,19,26-27H,13H2/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.395 g/mol  logS: -2.75227  SlogP: 3.166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.31796  Sterimol/B1: 2.46434  Sterimol/B2: 4.13512  Sterimol/B3: 5.89083
  Sterimol/B4: 7.3735  Sterimol/L: 14.8417 
 
 Surface and Volume Properties
  Accessible surface: 583.23  Positive charged surface: 373.958  Negative charged surface: 209.272  Volume: 354.375
  Hydrophobic surface: 393.359  Hydrophilic surface: 189.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03532449
PUBCHEM-ZINC06079844