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CHEMBRIDGE-ZINC04819771

MMsINC code: MMs00791774

Type: Neutral
Formula: C17H19N3O3
SMILES:   O(CC(O\N=C(/N)\c1cccnc1)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C17H19N3O3/c1-12(2)13-5-7-15(8-6-13)22-11-16(21)23-20-17(18)14-4-3-9-19-10-14/h3-10,12H,11H2,1-2H3,(H2,18,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -4.25127  SlogP: 2.4475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157076  Sterimol/B1: 2.37397  Sterimol/B2: 3.26134  Sterimol/B3: 4.87398
  Sterimol/B4: 5.19767  Sterimol/L: 20.2509 
 
 Surface and Volume Properties
  Accessible surface: 597.543  Positive charged surface: 401.096  Negative charged surface: 196.447  Volume: 302.375
  Hydrophobic surface: 426.02  Hydrophilic surface: 171.523
 
 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.