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


PUBCHEM-ZINC05647636

 MMsINC code: MMs03334442
Type: Neutral
Formula: C11H14N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)NC(=O)CNC2=O
InChI:   InChI=1/C11H14N4O6/c16-2-4-7(18)8(19)11(21-4)15-3-13-9-6(15)10(20)12-1-5(17)14-9/h3-4,7-8,11,16,18-19H,1-2H2,(H,12,20)(H,14,17)/t4-,7+,8-,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)=76.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.255 g/mol  logS: -0.40894  SlogP: -2.728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103941  Sterimol/B1: 2.15326  Sterimol/B2: 2.71174  Sterimol/B3: 4.21908
  Sterimol/B4: 6.15447  Sterimol/L: 14.2209 
 
 Surface and Volume Properties
  Accessible surface: 469.047  Positive charged surface: 343.208  Negative charged surface: 125.839  Volume: 238.625
  Hydrophobic surface: 164.094  Hydrophilic surface: 304.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.