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CHEMBRIDGE-ZINC04842109

MMsINC code: MMs00799383

Type: Neutral
Formula: C21H17N3O3
SMILES:   o1c2cccnc2nc1-c1cc(NC(=O)c2cccc(C)c2OC)ccc1
InChI:   InChI=1/C21H17N3O3/c1-13-6-3-9-16(18(13)26-2)20(25)23-15-8-4-7-14(12-15)21-24-19-17(27-21)10-5-11-22-19/h3-12H,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.385 g/mol  logS: -7.33287  SlogP: 4.45912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465247  Sterimol/B1: 3.02668  Sterimol/B2: 3.28212  Sterimol/B3: 4.03784
  Sterimol/B4: 8.85459  Sterimol/L: 17.7085 
 
 Surface and Volume Properties
  Accessible surface: 629.068  Positive charged surface: 400.869  Negative charged surface: 228.199  Volume: 339.625
  Hydrophobic surface: 535.51  Hydrophilic surface: 93.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.