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PUBCHEM-ZINC05611785

 MMsINC code: MMs03323871
Type: Neutral
Formula: C18H16N4O3
SMILES:   O1CCOc2c1cc(cc2)\C=N\NC(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C18H16N4O3/c1-12-17(22-7-3-2-4-16(22)20-12)18(23)21-19-11-13-5-6-14-15(10-13)25-9-8-24-14/h2-7,10-11H,8-9H2,1H3,(H,21,23)/b19-11+

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Potential Energy
Epot(MMFF94)=94.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -3.4849  SlogP: 2.22412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405022  Sterimol/B1: 2.07506  Sterimol/B2: 2.98872  Sterimol/B3: 4.51972
  Sterimol/B4: 8.17461  Sterimol/L: 19.0178 
 
 Surface and Volume Properties
  Accessible surface: 602.619  Positive charged surface: 382.199  Negative charged surface: 220.421  Volume: 310.25
  Hydrophobic surface: 492.219  Hydrophilic surface: 110.4
 
 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.