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


NCID-ZINC04805040

 MMsINC code: MMs02408931
Type: Neutral
Formula: C8H15N5O
SMILES:   O=C(NCCC(N)=N)C1N=C(N)CC1
InChI:   InChI=1/C8H15N5O/c9-6(10)3-4-12-8(14)5-1-2-7(11)13-5/h5H,1-4H2,(H3,9,10)(H2,11,13)(H,12,14)/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)=15.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.242 g/mol  logS: -0.73021  SlogP: -1.05173  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0363948  Sterimol/B1: 2.85252  Sterimol/B2: 3.14213  Sterimol/B3: 3.17077
  Sterimol/B4: 3.83178  Sterimol/L: 14.9209 
 
 Surface and Volume Properties
  Accessible surface: 424.486  Positive charged surface: 328.505  Negative charged surface: 95.9818  Volume: 191.375
  Hydrophobic surface: 174.413  Hydrophilic surface: 250.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02408932
NCID-ZINC04805040