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


SIAL-ZINC04762442

 MMsINC code: MMs03924835
Type: Neutral
Formula: C6H13N3O2
SMILES:   O=C(NCCC(=O)N)C(N)C
InChI:   InChI=1/C6H13N3O2/c1-4(7)6(11)9-3-2-5(8)10/h4H,2-3,7H2,1H3,(H2,8,10)(H,9,11)/t4-/m1/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)=16.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.189 g/mol  logS: 0.05784  SlogP: -1.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442108  Sterimol/B1: 2.16588  Sterimol/B2: 2.55147  Sterimol/B3: 3.34856
  Sterimol/B4: 4.80104  Sterimol/L: 12.816 
 
 Surface and Volume Properties
  Accessible surface: 371.281  Positive charged surface: 271.675  Negative charged surface: 99.6063  Volume: 153.875
  Hydrophobic surface: 140.671  Hydrophilic surface: 230.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03924836
SIAL-ZINC04762442