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


NCID-ZINC01761456

 MMsINC code: MMs02367520
Type: Neutral
Formula: C11H17N3O3
SMILES:   O=C1NC(=NC=C1C)NCCCCCC(O)=O
InChI:   InChI=1/C11H17N3O3/c1-8-7-13-11(14-10(8)17)12-6-4-2-3-5-9(15)16/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,14,17)

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)=-26.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -1.00784  SlogP: 0.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142787  Sterimol/B1: 2.37528  Sterimol/B2: 2.37695  Sterimol/B3: 2.9508
  Sterimol/B4: 4.50605  Sterimol/L: 17.9349 
 
 Surface and Volume Properties
  Accessible surface: 489.669  Positive charged surface: 355.314  Negative charged surface: 134.355  Volume: 230
  Hydrophobic surface: 284.507  Hydrophilic surface: 205.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02367521
NCID-ZINC01761456