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


PUBCHEM-ZINC06292535

 MMsINC code: MMs03659973
Type: Ionized
Formula: C6H17N5O2+2
SMILES:   O=C(NO)C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C6H15N5O2/c7-4(5(12)11-13)2-1-3-10-6(8)9/h4,13H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/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)=-30.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.235 g/mol  logS: -0.03915  SlogP: -4.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557236  Sterimol/B1: 2.61565  Sterimol/B2: 3.04292  Sterimol/B3: 3.36331
  Sterimol/B4: 4.32489  Sterimol/L: 14.0144 
 
 Surface and Volume Properties
  Accessible surface: 422.991  Positive charged surface: 331.647  Negative charged surface: 91.3439  Volume: 184.375
  Hydrophobic surface: 98.2943  Hydrophilic surface: 324.6967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03659972
PUBCHEM-ZINC06292535