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


NCID-ZINC04879201

 MMsINC code: MMs02411819
Type: Neutral
Formula: C11H13N3O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2cc1
InChI:   InChI=1/C11H13N3O5/c15-3-6-7(16)8(17)11(19-6)14-2-1-5-9(14)12-4-13-10(5)18/h1-2,4,6-8,11,15-17H,3H2,(H,12,13,18)/t6-,7+,8+,11+/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)=88.4271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -0.30081  SlogP: -1.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645161  Sterimol/B1: 2.48995  Sterimol/B2: 3.0524  Sterimol/B3: 3.60094
  Sterimol/B4: 6.89497  Sterimol/L: 12.9608 
 
 Surface and Volume Properties
  Accessible surface: 446.378  Positive charged surface: 297.361  Negative charged surface: 149.017  Volume: 223.875
  Hydrophobic surface: 170.932  Hydrophilic surface: 275.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02411820
NCID-ZINC04879201