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CHEMDIV-ZINC06821934

 MMsINC code: MMs01044151
Type: Neutral
Formula: C14H17N3O3
SMILES:   o1c(nnc1C(=O)NCCCOCC)-c1ccccc1
InChI:   InChI=1/C14H17N3O3/c1-2-19-10-6-9-15-12(18)14-17-16-13(20-14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -4.00148  SlogP: 1.893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00703278  Sterimol/B1: 2.37597  Sterimol/B2: 2.37601  Sterimol/B3: 2.89626
  Sterimol/B4: 4.69706  Sterimol/L: 21.019 
 
 Surface and Volume Properties
  Accessible surface: 562.474  Positive charged surface: 366.766  Negative charged surface: 195.708  Volume: 267.75
  Hydrophobic surface: 407.388  Hydrophilic surface: 155.086
 
 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.