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CHEMBRIDGE-ZINC00611284

MMsINC code: MMs00633425

Type: Neutral
Formula: C16H17N3O3
SMILES:   O(C(=O)c1ccccc1NC(=O)Nc1nc(cc(c1)C)C)C
InChI:   InChI=1/C16H17N3O3/c1-10-8-11(2)17-14(9-10)19-16(21)18-13-7-5-4-6-12(13)15(20)22-3/h4-9H,1-3H3,(H2,17,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -3.47421  SlogP: 3.12904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288715  Sterimol/B1: 2.5084  Sterimol/B2: 2.8382  Sterimol/B3: 3.82723
  Sterimol/B4: 7.62053  Sterimol/L: 15.7845 
 
 Surface and Volume Properties
  Accessible surface: 567.336  Positive charged surface: 385.51  Negative charged surface: 181.826  Volume: 286
  Hydrophobic surface: 474.354  Hydrophilic surface: 92.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.