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


CHEMDIV-ZINC03014482

 MMsINC code: MMs00902149
Type: Neutral
Formula: C9H19N3O3
SMILES:   OC(=O)C(NC(=O)C(N)C)CCCCN
InChI:   InChI=1/C9H19N3O3/c1-6(11)8(13)12-7(9(14)15)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m0/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)=30.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.269 g/mol  logS: -0.07419  SlogP: -0.968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683202  Sterimol/B1: 2.29977  Sterimol/B2: 2.86559  Sterimol/B3: 3.13961
  Sterimol/B4: 8.62941  Sterimol/L: 13.6486 
 
 Surface and Volume Properties
  Accessible surface: 460.251  Positive charged surface: 337.985  Negative charged surface: 122.266  Volume: 214.625
  Hydrophobic surface: 195.999  Hydrophilic surface: 264.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00902150
CHEMDIV-ZINC03014482