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CHEMBRIDGE-ZINC02869935

 MMsINC code: MMs00730066
Type: Neutral
Formula: C18H16N4O3
SMILES:   Oc1cc(O)cc(C)c1\C=N/NC(=O)c1n[nH]c(c1)-c1ccccc1
InChI:   InChI=1/C18H16N4O3/c1-11-7-13(23)8-17(24)14(11)10-19-22-18(25)16-9-15(20-21-16)12-5-3-2-4-6-12/h2-10,23-24H,1H3,(H,20,21)(H,22,25)/b19-10-

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Potential Energy
Epot(MMFF94)=116.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -4.27231  SlogP: 2.56022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490549  Sterimol/B1: 2.43295  Sterimol/B2: 3.88128  Sterimol/B3: 5.88618
  Sterimol/B4: 6.28964  Sterimol/L: 17.4902 
 
 Surface and Volume Properties
  Accessible surface: 588.86  Positive charged surface: 329.275  Negative charged surface: 259.585  Volume: 310.5
  Hydrophobic surface: 383.273  Hydrophilic surface: 205.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.