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


BACHEM-ZINC02020171

 MMsINC code: MMs00482661
Type: Neutral
Formula: C6H15N5O
SMILES:   O=C(N)C(N)CCCNC(N)=N
InChI:   InChI=1/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/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)=-17.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.22 g/mol  logS: -0.28454  SlogP: -1.93773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721202  Sterimol/B1: 2.56542  Sterimol/B2: 3.19411  Sterimol/B3: 3.29511
  Sterimol/B4: 3.7288  Sterimol/L: 12.8734 
 
 Surface and Volume Properties
  Accessible surface: 389.184  Positive charged surface: 286.068  Negative charged surface: 103.117  Volume: 168
  Hydrophobic surface: 90.3771  Hydrophilic surface: 298.8069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00482662
BACHEM-ZINC02020171