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NIH-ZINC04859041

 MMsINC code: MMs02536127
Type: Neutral
Formula: C19H17N3O2
SMILES:   O(C)c1ccccc1-c1nnc(Nc2cc(ccc2)C(=O)C)cc1
InChI:   InChI=1/C19H17N3O2/c1-13(23)14-6-5-7-15(12-14)20-19-11-10-17(21-22-19)16-8-3-4-9-18(16)24-2/h3-12H,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.80897  SlogP: 4.0984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283802  Sterimol/B1: 2.43682  Sterimol/B2: 2.49703  Sterimol/B3: 3.73971
  Sterimol/B4: 8.29584  Sterimol/L: 15.8119 
 
 Surface and Volume Properties
  Accessible surface: 573.105  Positive charged surface: 349.554  Negative charged surface: 217.987  Volume: 309.375
  Hydrophobic surface: 482.019  Hydrophilic surface: 91.086
 
 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.