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


NCID-ZINC05125204

 MMsINC code: MMs02444313
Type: Neutral
Formula: C14H20N6O4
SMILES:   O1C(CO)C(CC(=O)N)C(O)C1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C14H20N6O4/c1-19(2)12-10-13(17-5-16-12)20(6-18-10)14-11(23)7(3-9(15)22)8(4-21)24-14/h5-8,11,14,21,23H,3-4H2,1-2H3,(H2,15,22)/t7-,8+,11-,14+/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)=128.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.352 g/mol  logS: -1.60856  SlogP: -1.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123919  Sterimol/B1: 3.49858  Sterimol/B2: 4.53582  Sterimol/B3: 4.90668
  Sterimol/B4: 5.55523  Sterimol/L: 15.0788 
 
 Surface and Volume Properties
  Accessible surface: 559.042  Positive charged surface: 467.211  Negative charged surface: 91.8304  Volume: 298
  Hydrophobic surface: 307.556  Hydrophilic surface: 251.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.