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


FDA-ZINC03830178

 MMsINC code: MMs01725955
Type: Ionized
Formula: C10H12N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H12N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/q-1/t4-,6+,7+,10-/m0/s1

Download   format file 
Drug Similarity  |  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)=49.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.237 g/mol  logS: -1.0342  SlogP: -1.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798453  Sterimol/B1: 2.46737  Sterimol/B2: 2.48179  Sterimol/B3: 4.7369
  Sterimol/B4: 5.72693  Sterimol/L: 13.5674 
 
 Surface and Volume Properties
  Accessible surface: 437.938  Positive charged surface: 308.068  Negative charged surface: 129.87  Volume: 220.875
  Hydrophobic surface: 167.768  Hydrophilic surface: 270.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  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:  
   
Parent related molecule:


MMs01725954
FDA-ZINC03830178