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KEYORGANICS-ZINC04025181

 MMsINC code: MMs02117356
Type: Neutral
Formula: C16H12N2O4
SMILES:   O1c2cc(ccc2OC1)-c1nc2n(C=C(C=C2)C(OC)=O)c1
InChI:   InChI=1/C16H12N2O4/c1-20-16(19)11-3-5-15-17-12(8-18(15)7-11)10-2-4-13-14(6-10)22-9-21-13/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.282 g/mol  logS: -3.38376  SlogP: 2.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004803  Sterimol/B1: 2.38292  Sterimol/B2: 2.67343  Sterimol/B3: 4.0667
  Sterimol/B4: 4.64137  Sterimol/L: 18.7685 
 
 Surface and Volume Properties
  Accessible surface: 529.327  Positive charged surface: 337.562  Negative charged surface: 191.765  Volume: 266.375
  Hydrophobic surface: 404.098  Hydrophilic surface: 125.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.