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


PUBCHEM-ZINC00074885

 MMsINC code: MMs02631682
Type: Neutral
Formula: C12H18N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N(C)C
InChI:   InChI=1/C12H18N6O4/c1-17(2)12-16-6-9(13)14-4-15-10(6)18(12)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H2,13,14,15)/t5-,7-,8+,11+/m1/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)=128.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.314 g/mol  logS: -1.49183  SlogP: -1.8185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183124  Sterimol/B1: 3.12722  Sterimol/B2: 3.48759  Sterimol/B3: 4.38076
  Sterimol/B4: 7.64571  Sterimol/L: 12.0344 
 
 Surface and Volume Properties
  Accessible surface: 520.806  Positive charged surface: 429.262  Negative charged surface: 91.544  Volume: 271.125
  Hydrophobic surface: 234.78  Hydrophilic surface: 286.026
 
 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


MMs02631683
PUBCHEM-ZINC00074885