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


NCID-ZINC05104171

 MMsINC code: MMs02440517
Type: Neutral
Formula: C11H14N6O4
SMILES:   O1C(C(=O)NC)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)/t5-,6-,7+,11+/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)=94.4253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.271 g/mol  logS: -1.33779  SlogP: -2.1308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650479  Sterimol/B1: 3.19647  Sterimol/B2: 3.30789  Sterimol/B3: 3.469
  Sterimol/B4: 4.87499  Sterimol/L: 14.9862 
 
 Surface and Volume Properties
  Accessible surface: 482.895  Positive charged surface: 373.993  Negative charged surface: 108.902  Volume: 245.125
  Hydrophobic surface: 195.065  Hydrophilic surface: 287.83
 
 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: no related molecules available.