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PUBCHEM-ZINC00407292

 MMsINC code: MMs02677454
Type: Neutral
Formula: C19H16N4O2
SMILES:   Oc1cc(O)ccc1-c1n[nH]cc1-c1cn(nc1)-c1ccc(cc1)C
InChI:   InChI=1/C19H16N4O2/c1-12-2-4-14(5-3-12)23-11-13(9-21-23)17-10-20-22-19(17)16-7-6-15(24)8-18(16)25/h2-11,24-25H,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.54641  SlogP: 3.64902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052741  Sterimol/B1: 2.8325  Sterimol/B2: 4.08139  Sterimol/B3: 5.21501
  Sterimol/B4: 6.47937  Sterimol/L: 16.3145 
 
 Surface and Volume Properties
  Accessible surface: 585.727  Positive charged surface: 342.981  Negative charged surface: 239.801  Volume: 314.25
  Hydrophobic surface: 389.303  Hydrophilic surface: 196.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.