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


PUBCHEM-ZINC01702626

 MMsINC code: MMs02818837
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(C)C(O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O4/c1-4-6(17)7(18)8(19)11(20-4)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,1H3,(H2,12,13,14)/t4-,6+,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)=82.5791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.28989  SlogP: -1.496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109181  Sterimol/B1: 2.21571  Sterimol/B2: 2.48509  Sterimol/B3: 4.71498
  Sterimol/B4: 6.21602  Sterimol/L: 13.7293 
 
 Surface and Volume Properties
  Accessible surface: 472.155  Positive charged surface: 369.814  Negative charged surface: 102.34  Volume: 239.375
  Hydrophobic surface: 184.889  Hydrophilic surface: 287.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02818838
PUBCHEM-ZINC01702626