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


NCID-ZINC06018634

 MMsINC code: MMs02517613
Type: Neutral
Formula: C7H16N4O3
SMILES:   O(\N=C(\N(C)C)/N)CCC(N)C(O)=O
InChI:   InChI=1/C7H16N4O3/c1-11(2)7(9)10-14-4-3-5(8)6(12)13/h5H,3-4,8H2,1-2H3,(H2,9,10)(H,12,13)/t5-/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)=18.3209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.23 g/mol  logS: 0.27915  SlogP: -1.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660867  Sterimol/B1: 2.36141  Sterimol/B2: 2.42174  Sterimol/B3: 3.55763
  Sterimol/B4: 5.51768  Sterimol/L: 13.2079 
 
 Surface and Volume Properties
  Accessible surface: 434.228  Positive charged surface: 347.247  Negative charged surface: 86.9807  Volume: 194.875
  Hydrophobic surface: 209.181  Hydrophilic surface: 225.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.