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PUBCHEM-ZINC05211519

 MMsINC code: MMs03224348
Type: Neutral
Formula: C17H21N3O3
SMILES:   O(C)c1cc(ccc1OC)-c1nn(c2CC(C\C(=N\O)\c12)C)C
InChI:   InChI=1/C17H21N3O3/c1-10-7-12(19-21)16-13(8-10)20(2)18-17(16)11-5-6-14(22-3)15(9-11)23-4/h5-6,9-10,21H,7-8H2,1-4H3/b19-12+/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -3.2667  SlogP: 3.22407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492403  Sterimol/B1: 3.08772  Sterimol/B2: 3.60371  Sterimol/B3: 3.92137
  Sterimol/B4: 7.18266  Sterimol/L: 15.457 
 
 Surface and Volume Properties
  Accessible surface: 569.229  Positive charged surface: 452.817  Negative charged surface: 116.413  Volume: 305.5
  Hydrophobic surface: 443.889  Hydrophilic surface: 125.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.