logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05665381

 MMsINC code: MMs02485802
Type: Neutral
Formula: C11H17N3O4
SMILES:   OC1CC(CO)C(N2C=C(NC)C(=O)NC2=O)C1
InChI:   InChI=1/C11H17N3O4/c1-12-8-4-14(11(18)13-10(8)17)9-3-7(16)2-6(9)5-15/h4,6-7,9,12,15-16H,2-3,5H2,1H3,(H,13,17,18)/t6-,7-,9-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=54.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.36318  SlogP: -1.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276449  Sterimol/B1: 3.01496  Sterimol/B2: 4.37117  Sterimol/B3: 4.62596
  Sterimol/B4: 6.12429  Sterimol/L: 11.4759 
 
 Surface and Volume Properties
  Accessible surface: 443.936  Positive charged surface: 340.89  Negative charged surface: 103.046  Volume: 226.875
  Hydrophobic surface: 223.905  Hydrophilic surface: 220.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.