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CHEMDIV-ZINC06821940

 MMsINC code: MMs01044152
Type: Neutral
Formula: C13H15N3O3
SMILES:   o1c(nnc1C(=O)NCCCOC)-c1ccccc1
InChI:   InChI=1/C13H15N3O3/c1-18-9-5-8-14-11(17)13-16-15-12(19-13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -3.67427  SlogP: 1.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00702009  Sterimol/B1: 2.37445  Sterimol/B2: 2.37594  Sterimol/B3: 3.49714
  Sterimol/B4: 4.03019  Sterimol/L: 19.6791 
 
 Surface and Volume Properties
  Accessible surface: 528.077  Positive charged surface: 352.633  Negative charged surface: 175.444  Volume: 248.5
  Hydrophobic surface: 392.71  Hydrophilic surface: 135.367
 
 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.