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PUBCHEM-ZINC01029671

 MMsINC code: MMs02760047
Type: Neutral
Formula: C13H19N3O3
SMILES:   o1c(ccc1N1CCCCC1)\C=N\NC(=O)COC
InChI:   InChI=1/C13H19N3O3/c1-18-10-12(17)15-14-9-11-5-6-13(19-11)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,15,17)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -2.65728  SlogP: 1.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220578  Sterimol/B1: 2.92203  Sterimol/B2: 3.04413  Sterimol/B3: 3.33124
  Sterimol/B4: 7.07698  Sterimol/L: 17.184 
 
 Surface and Volume Properties
  Accessible surface: 543.602  Positive charged surface: 426.366  Negative charged surface: 117.236  Volume: 259.25
  Hydrophobic surface: 418.116  Hydrophilic surface: 125.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.