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CHEMSTAR-ZINC04525734

 MMsINC code: MMs01115121
Type: Neutral
Formula: C13H17N3O3
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)C(=O)N(CC)CC
InChI:   InChI=1/C13H17N3O3/c1-3-16(4-2)13(19)12(18)15-14-9-10-5-7-11(17)8-6-10/h5-9,17H,3-4H2,1-2H3,(H,15,18)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -2.1293  SlogP: 0.7107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256731  Sterimol/B1: 2.29306  Sterimol/B2: 2.67546  Sterimol/B3: 3.8461
  Sterimol/B4: 6.05346  Sterimol/L: 17.1015 
 
 Surface and Volume Properties
  Accessible surface: 523.382  Positive charged surface: 349.283  Negative charged surface: 174.098  Volume: 257.625
  Hydrophobic surface: 331.87  Hydrophilic surface: 191.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.