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


NCID-ZINC01605712

 MMsINC code: MMs02257883
Type: Ionized
Formula: C10H23N4O2+
SMILES:   O=C(NNC(=O)C([NH3+])C(C)C)C(N)C(C)C
InChI:   InChI=1/C10H22N4O2/c1-5(2)7(11)9(15)13-14-10(16)8(12)6(3)4/h5-8H,11-12H2,1-4H3,(H,13,15)(H,14,16)/p+1/t7-,8+

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)=57.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.32 g/mol  logS: -0.86743  SlogP: -1.6164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652137  Sterimol/B1: 2.49124  Sterimol/B2: 3.11303  Sterimol/B3: 4.39772
  Sterimol/B4: 4.98653  Sterimol/L: 14.5928 
 
 Surface and Volume Properties
  Accessible surface: 489.371  Positive charged surface: 352.335  Negative charged surface: 137.037  Volume: 241.875
  Hydrophobic surface: 231.676  Hydrophilic surface: 257.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02257882
NCID-ZINC01605712