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


SIAL-ZINC04533966

 MMsINC code: MMs03918982
Type: Neutral
Formula: C8H17N5O3
SMILES:   OC(=O)CNC(=O)C(N)CCCNC(N)=N
InChI:   InChI=1/C8H17N5O3/c9-5(2-1-3-12-8(10)11)7(16)13-4-6(14)15/h5H,1-4,9H2,(H,13,16)(H,14,15)(H4,10,11,12)/t5-/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)=-11.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.256 g/mol  logS: -0.17439  SlogP: -2.22223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533223  Sterimol/B1: 2.68766  Sterimol/B2: 3.36233  Sterimol/B3: 4.08194
  Sterimol/B4: 4.72365  Sterimol/L: 15.8184 
 
 Surface and Volume Properties
  Accessible surface: 474.365  Positive charged surface: 341.138  Negative charged surface: 133.227  Volume: 213.875
  Hydrophobic surface: 129.808  Hydrophilic surface: 344.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03918983
SIAL-ZINC04533966