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CHEMBRIDGE-ZINC04813464

 MMsINC code: MMs00790164
Type: Neutral
Formula: C19H20N4O3
SMILES:   O(C)c1ccc(OC)cc1\C=N/NC(=O)c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C19H20N4O3/c1-12-7-8-23-17(9-12)21-13(2)18(23)19(24)22-20-11-14-10-15(25-3)5-6-16(14)26-4/h5-11H,1-4H3,(H,22,24)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.66646  SlogP: 2.86022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874726  Sterimol/B1: 1.969  Sterimol/B2: 2.44058  Sterimol/B3: 4.90276
  Sterimol/B4: 9.31351  Sterimol/L: 14.7335 
 
 Surface and Volume Properties
  Accessible surface: 575.998  Positive charged surface: 393.334  Negative charged surface: 182.664  Volume: 333.625
  Hydrophobic surface: 469.123  Hydrophilic surface: 106.875
 
 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.