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CHEMDIV-ZINC04171724

 MMsINC code: MMs00930583
Type: Neutral
Formula: C18H16N4O2
SMILES:   O(C)c1ccc(cc1)\C=C\c1nc(nc(n1)N)-c1ccccc1O
InChI:   InChI=1/C18H16N4O2/c1-24-13-9-6-12(7-10-13)8-11-16-20-17(22-18(19)21-16)14-4-2-3-5-15(14)23/h2-11,23H,1H3,(H2,19,20,21,22)/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -5.22601  SlogP: 3.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0025773  Sterimol/B1: 2.37494  Sterimol/B2: 2.37538  Sterimol/B3: 3.60519
  Sterimol/B4: 7.7088  Sterimol/L: 18.7342 
 
 Surface and Volume Properties
  Accessible surface: 594.273  Positive charged surface: 378.561  Negative charged surface: 209.454  Volume: 305.625
  Hydrophobic surface: 432.895  Hydrophilic surface: 161.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.