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NCID-ZINC01638994

 MMsINC code: MMs02281337
Type: Neutral
Formula: C11H17N3O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)NCCCCO
InChI:   InChI=1/C11H17N3O4/c1-8-6-14(11(18)13-10(8)17)7-9(16)12-4-2-3-5-15/h6,15H,2-5,7H2,1H3,(H,12,16)(H,13,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.51765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.69758  SlogP: -0.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457531  Sterimol/B1: 2.33006  Sterimol/B2: 2.92679  Sterimol/B3: 3.61496
  Sterimol/B4: 6.4017  Sterimol/L: 17.0221 
 
 Surface and Volume Properties
  Accessible surface: 504.719  Positive charged surface: 356.979  Negative charged surface: 147.739  Volume: 234.75
  Hydrophobic surface: 288.977  Hydrophilic surface: 215.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.