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


NCID-ZINC04531658

 MMsINC code: MMs02390003
Type: Neutral
Formula: C10H12N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1N=CNC2=O
InChI:   InChI=1/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18)/t5-,6+,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)=77.0397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.229 g/mol  logS: -0.29363  SlogP: -2.0067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112451  Sterimol/B1: 2.32479  Sterimol/B2: 2.36892  Sterimol/B3: 4.67489
  Sterimol/B4: 6.21535  Sterimol/L: 13.3057 
 
 Surface and Volume Properties
  Accessible surface: 458.872  Positive charged surface: 326.42  Negative charged surface: 132.451  Volume: 219.375
  Hydrophobic surface: 179.188  Hydrophilic surface: 279.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02390004
NCID-ZINC04531658