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ENAMINE-ZINC03439224

 MMsINC code: MMs01442935
Type: Neutral
Formula: C19H13N3O4
SMILES:   Oc1c2c(ccc1C(OCN1N=Nc3c(cccc3)C1=O)=O)cccc2
InChI:   InChI=1/C19H13N3O4/c23-17-13-6-2-1-5-12(13)9-10-15(17)19(25)26-11-22-18(24)14-7-3-4-8-16(14)20-21-22/h1-10,23H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.33 g/mol  logS: -5.15222  SlogP: 3.8144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100108  Sterimol/B1: 2.75623  Sterimol/B2: 3.93553  Sterimol/B3: 4.84876
  Sterimol/B4: 5.61134  Sterimol/L: 16.9629 
 
 Surface and Volume Properties
  Accessible surface: 581.494  Positive charged surface: 305.945  Negative charged surface: 264.478  Volume: 308.75
  Hydrophobic surface: 471.667  Hydrophilic surface: 109.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.