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


NCID-ZINC05105277

 MMsINC code: MMs02441594
Type: Neutral
Formula: C9H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1nc(N)c(c1)C(=O)N
InChI:   InChI=1/C9H14N4O5/c10-7-3(8(11)17)1-13(12-7)9-6(16)5(15)4(2-14)18-9/h1,4-6,9,14-16H,2H2,(H2,10,12)(H2,11,17)/t4-,5+,6-,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)=57.1827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.234 g/mol  logS: 0.43622  SlogP: -2.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644929  Sterimol/B1: 3.02861  Sterimol/B2: 3.83669  Sterimol/B3: 3.97018
  Sterimol/B4: 5.48796  Sterimol/L: 12.6485 
 
 Surface and Volume Properties
  Accessible surface: 456.931  Positive charged surface: 319.609  Negative charged surface: 137.321  Volume: 217.875
  Hydrophobic surface: 113.128  Hydrophilic surface: 343.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02441595
NCID-ZINC05105277