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


NCID-ZINC04879979

 MMsINC code: MMs02412051
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c/2c1NC=N\C\2=N/O
InChI:   InChI=1/C10H13N5O5/c16-1-3-7(17)8(18)9(20-3)5-4-6(14-13-5)10(15-19)12-2-11-4/h2-3,7-9,16-19H,1H2,(H,13,14)(H,11,12,15)/t3-,7+,8-,9+/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)=88.4799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: -0.30225  SlogP: -1.7512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118058  Sterimol/B1: 2.43904  Sterimol/B2: 3.10055  Sterimol/B3: 4.44469
  Sterimol/B4: 6.20805  Sterimol/L: 13.3777 
 
 Surface and Volume Properties
  Accessible surface: 468.285  Positive charged surface: 332.843  Negative charged surface: 135.442  Volume: 232
  Hydrophobic surface: 123.172  Hydrophilic surface: 345.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.