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


NCID-ZINC05554438

 MMsINC code: MMs02475178
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1N1c2n(ncc2C(=O)N)C=C1
InChI:   InChI=1/C11H14N4O5/c12-9(19)5-3-13-15-2-1-14(10(5)15)11-8(18)7(17)6(4-16)20-11/h1-3,6-8,11,16-18H,4H2,(H2,12,19)/t6-,7+,8-,11+/m0/s1

Download   format file 
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)=128.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: 0.04153  SlogP: -2.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829008  Sterimol/B1: 3.11028  Sterimol/B2: 3.31958  Sterimol/B3: 3.43832
  Sterimol/B4: 6.03419  Sterimol/L: 13.1038 
 
 Surface and Volume Properties
  Accessible surface: 448.951  Positive charged surface: 301.892  Negative charged surface: 147.059  Volume: 234.5
  Hydrophobic surface: 207.049  Hydrophilic surface: 241.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.