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PUBCHEM-ZINC06513823

 MMsINC code: MMs03777693
Type: Neutral
Formula: C17H12N4O4
SMILES:   O=C1N=C2NC(=CC(=C2C=C1)C=O)\C=N\Nc1ccccc1C(O)=O
InChI:   InChI=1/C17H12N4O4/c22-9-10-7-11(19-16-12(10)5-6-15(23)20-16)8-18-21-14-4-2-1-3-13(14)17(24)25/h1-9,21H,(H,24,25)(H,19,20,23)/b18-8+

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Potential Energy
Epot(MMFF94)=94.8302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.307 g/mol  logS: -3.79548  SlogP: 1.26  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000678027  Sterimol/B1: 2.20016  Sterimol/B2: 2.22529  Sterimol/B3: 3.5199
  Sterimol/B4: 7.42492  Sterimol/L: 16.2531 
 
 Surface and Volume Properties
  Accessible surface: 562.129  Positive charged surface: 310.284  Negative charged surface: 251.845  Volume: 291.875
  Hydrophobic surface: 291.496  Hydrophilic surface: 270.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03777694
PUBCHEM-ZINC06513823