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


PUBCHEM-ZINC05932715

 MMsINC code: MMs03450636
Type: Neutral
Formula: C11H14N4O3
SMILES:   O1C(C(O)CC1CO)c1c2ncnc(N)c2[nH]c1
InChI:   InChI=1/C11H14N4O3/c12-11-9-8(14-4-15-11)6(2-13-9)10-7(17)1-5(3-16)18-10/h2,4-5,7,10,13,16-17H,1,3H2,(H2,12,14,15)/t5-,7+,10-/m0/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)=35.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.258 g/mol  logS: -0.64031  SlogP: -0.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660829  Sterimol/B1: 2.43793  Sterimol/B2: 3.09216  Sterimol/B3: 3.34266
  Sterimol/B4: 6.01101  Sterimol/L: 13.7527 
 
 Surface and Volume Properties
  Accessible surface: 457.888  Positive charged surface: 342.07  Negative charged surface: 115.818  Volume: 223
  Hydrophobic surface: 172.76  Hydrophilic surface: 285.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.