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PUBCHEM-ZINC05647269

 MMsINC code: MMs03334140
Type: Neutral
Formula: C21H17N3O3
SMILES:   OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1\C=C\1/c2c(N=C/1C)cccc2
InChI:   InChI=1/C21H17N3O3/c1-12-7-9-14(10-8-12)24-20(26)17(19(25)23-21(24)27)11-16-13(2)22-18-6-4-3-5-15(16)18/h3-11,26H,1-2H3,(H,23,25,27)/b16-11-

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Potential Energy
Epot(MMFF94)=110.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.385 g/mol  logS: -5.47287  SlogP: 4.01042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130186  Sterimol/B1: 2.56975  Sterimol/B2: 5.15065  Sterimol/B3: 5.38881
  Sterimol/B4: 6.27364  Sterimol/L: 16.0791 
 
 Surface and Volume Properties
  Accessible surface: 599.822  Positive charged surface: 344.342  Negative charged surface: 255.479  Volume: 334.875
  Hydrophobic surface: 450.521  Hydrophilic surface: 149.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.