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


PUBCHEM-ZINC04762136

 MMsINC code: MMs03167612
Type: Neutral
Formula: C9H19N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)N)C(N)C
InChI:   InChI=1/C9H19N3O2/c1-4-5(2)7(8(11)13)12-9(14)6(3)10/h5-7H,4,10H2,1-3H3,(H2,11,13)(H,12,14)/t5-,6+,7+/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)=44.7511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -1.30621  SlogP: -0.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193605  Sterimol/B1: 2.50349  Sterimol/B2: 3.07917  Sterimol/B3: 3.6933
  Sterimol/B4: 7.20602  Sterimol/L: 11.5357 
 
 Surface and Volume Properties
  Accessible surface: 423.995  Positive charged surface: 294.293  Negative charged surface: 129.701  Volume: 205
  Hydrophobic surface: 194.436  Hydrophilic surface: 229.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03167613
PUBCHEM-ZINC04762136