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


NCID-ZINC01614193

 MMsINC code: MMs02264111
Type: Neutral
Formula: C8H11N5O3
SMILES:   O=C1NC(=Nc2n(ncc12)COCCO)N
InChI:   InChI=1/C8H11N5O3/c9-8-11-6-5(7(15)12-8)3-10-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

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)=17.8076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.208 g/mol  logS: -0.42557  SlogP: -1.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894585  Sterimol/B1: 2.42136  Sterimol/B2: 3.39389  Sterimol/B3: 3.39953
  Sterimol/B4: 7.18954  Sterimol/L: 12.4976 
 
 Surface and Volume Properties
  Accessible surface: 440.132  Positive charged surface: 324.109  Negative charged surface: 116.023  Volume: 191.625
  Hydrophobic surface: 188.742  Hydrophilic surface: 251.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.