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


NCID-ZINC01654336

 MMsINC code: MMs02293111
Type: Neutral
Formula: C10H12N4O5
SMILES:   O(C)C=1NC(=O)c2nc(cnc2N=1)C(O)C(O)CO
InChI:   InChI=1/C10H12N4O5/c1-19-10-13-8-6(9(18)14-10)12-4(2-11-8)7(17)5(16)3-15/h2,5,7,15-17H,3H2,1H3,(H,11,13,14,18)/t5-,7+/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)=79.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.229 g/mol  logS: 0.26497  SlogP: -1.664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314862  Sterimol/B1: 2.64086  Sterimol/B2: 3.52927  Sterimol/B3: 3.54409
  Sterimol/B4: 5.35894  Sterimol/L: 15.7579 
 
 Surface and Volume Properties
  Accessible surface: 455.483  Positive charged surface: 341.816  Negative charged surface: 113.667  Volume: 221.875
  Hydrophobic surface: 194.62  Hydrophilic surface: 260.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.