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


NCID-ZINC04771883

 MMsINC code: MMs02402899
Type: Neutral
Formula: C10H12N4O5
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c2c1N=CNC2=O
InChI:   InChI=1/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/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)=74.1565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.229 g/mol  logS: -0.48703  SlogP: -1.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125773  Sterimol/B1: 2.34524  Sterimol/B2: 2.55241  Sterimol/B3: 4.62704
  Sterimol/B4: 6.00255  Sterimol/L: 12.9682 
 
 Surface and Volume Properties
  Accessible surface: 446.833  Positive charged surface: 321.78  Negative charged surface: 125.053  Volume: 217.125
  Hydrophobic surface: 123.052  Hydrophilic surface: 323.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: no related molecules available.