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


NCID-ZINC04994272

 MMsINC code: MMs02425533
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN\C(=N/N)\c2cc1
InChI:   InChI=1/C11H15N5O4/c12-15-9-5-1-2-16(10(5)14-4-13-9)11-8(19)7(18)6(3-17)20-11/h1-2,4,6-8,11,17-19H,3,12H2,(H,13,14,15)/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)=114.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.4815  SlogP: -1.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922503  Sterimol/B1: 2.44236  Sterimol/B2: 3.48035  Sterimol/B3: 3.74053
  Sterimol/B4: 6.37389  Sterimol/L: 13.5078 
 
 Surface and Volume Properties
  Accessible surface: 481.489  Positive charged surface: 342.305  Negative charged surface: 139.183  Volume: 242.5
  Hydrophobic surface: 169.083  Hydrophilic surface: 312.406
 
 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: no related molecules available.