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


NCID-ZINC04973254

 MMsINC code: MMs02422171
Type: Neutral
Formula: C12H14N4O5
SMILES:   O1CC2OC(OC2C1c1n[nH]c2c1C(=O)NNC2=O)(C)C
InChI:   InChI=1/C12H14N4O5/c1-12(2)20-4-3-19-9(8(4)21-12)6-5-7(14-13-6)11(18)16-15-10(5)17/h4,8-9H,3H2,1-2H3,(H,13,14)(H,15,17)(H,16,18)/t4-,8-,9-/m1/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)=93.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.267 g/mol  logS: -2.08932  SlogP: -0.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145369  Sterimol/B1: 2.59624  Sterimol/B2: 2.92662  Sterimol/B3: 4.66345
  Sterimol/B4: 5.73942  Sterimol/L: 13.3539 
 
 Surface and Volume Properties
  Accessible surface: 476.656  Positive charged surface: 314.533  Negative charged surface: 162.122  Volume: 242.75
  Hydrophobic surface: 190.519  Hydrophilic surface: 286.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.