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


PUBCHEM-ZINC06119308

 MMsINC code: MMs03548284
Type: Neutral
Formula: C11H16N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC=NC(c2nc1)CO
InChI:   InChI=1/C11H16N4O5/c16-1-5-7-10(13-3-12-5)15(4-14-7)11-9(19)8(18)6(2-17)20-11/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6+,8+,9+,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)=108.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -0.02488  SlogP: -1.8272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111051  Sterimol/B1: 2.55278  Sterimol/B2: 2.65584  Sterimol/B3: 4.39865
  Sterimol/B4: 5.70386  Sterimol/L: 13.9477 
 
 Surface and Volume Properties
  Accessible surface: 478.077  Positive charged surface: 381.569  Negative charged surface: 96.5071  Volume: 243.75
  Hydrophobic surface: 216.007  Hydrophilic surface: 262.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03548285
PUBCHEM-ZINC06119308