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IBS-ZINC00199116

MMsINC code: MMs01732247

Type: Neutral
Formula: C17H19N3O3
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C17H19N3O3/c1-11-9-12(2)19-17(18-11)20-16(21)8-6-13-5-7-14(22-3)15(10-13)23-4/h5-10H,1-4H3,(H,18,19,20,21)/b8-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -4.09283  SlogP: 2.76254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00606619  Sterimol/B1: 2.51217  Sterimol/B2: 2.51402  Sterimol/B3: 2.57914
  Sterimol/B4: 7.20149  Sterimol/L: 18.5526 
 
 Surface and Volume Properties
  Accessible surface: 608.823  Positive charged surface: 431.673  Negative charged surface: 177.151  Volume: 305.875
  Hydrophobic surface: 514.231  Hydrophilic surface: 94.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.