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


NCID-ZINC05104480

 MMsINC code: MMs02440806
Type: Neutral
Formula: C11H17N3O3
SMILES:   O=C1N(CCC)C(=O)N(CCC)C(=O)C1=CN
InChI:   InChI=1/C11H17N3O3/c1-3-5-13-9(15)8(7-12)10(16)14(6-4-2)11(13)17/h7H,3-6,12H2,1-2H3

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)=-2.96959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -1.34729  SlogP: 0.4398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666777  Sterimol/B1: 2.61964  Sterimol/B2: 3.15866  Sterimol/B3: 3.29546
  Sterimol/B4: 7.7135  Sterimol/L: 12.9365 
 
 Surface and Volume Properties
  Accessible surface: 458.553  Positive charged surface: 317.873  Negative charged surface: 140.68  Volume: 229.375
  Hydrophobic surface: 284.551  Hydrophilic surface: 174.002
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.