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


NCID-ZINC04983677

 MMsINC code: MMs02423931
Type: Neutral
Formula: C10H13N5O3
SMILES:   O1C(C(O)CC1CO)c1n[nH]c2c1ncnc2N
InChI:   InChI=1/C10H13N5O3/c11-10-8-6(12-3-13-10)7(14-15-8)9-5(17)1-4(2-16)18-9/h3-5,9,16-17H,1-2H2,(H,14,15)(H2,11,12,13)/t4-,5-,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)=45.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -0.78605  SlogP: -0.7862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925723  Sterimol/B1: 2.097  Sterimol/B2: 2.82985  Sterimol/B3: 4.57331
  Sterimol/B4: 5.51241  Sterimol/L: 13.8007 
 
 Surface and Volume Properties
  Accessible surface: 452.833  Positive charged surface: 345.446  Negative charged surface: 107.387  Volume: 215.75
  Hydrophobic surface: 159.825  Hydrophilic surface: 293.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.