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NCID-ZINC05723532

 MMsINC code: MMs02490342
Type: Neutral
Formula: C19H16N2O4
SMILES:   O1C(=NC(\C=N\C(Cc2ccccc2)C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C19H16N2O4/c22-18(23)15(11-13-7-3-1-4-8-13)20-12-16-19(24)25-17(21-16)14-9-5-2-6-10-14/h1-10,12,15-16H,11H2,(H,22,23)/b20-12+/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.347 g/mol  logS: -4.67027  SlogP: 2.12527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149784  Sterimol/B1: 2.42703  Sterimol/B2: 4.08063  Sterimol/B3: 6.14655
  Sterimol/B4: 8.64648  Sterimol/L: 16.2543 
 
 Surface and Volume Properties
  Accessible surface: 594.591  Positive charged surface: 334.818  Negative charged surface: 259.774  Volume: 313.125
  Hydrophobic surface: 425.457  Hydrophilic surface: 169.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02490343
NCID-ZINC05723532