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


ACROSORGANICS-ZINC00066106

 MMsINC code: MMs00003679
Type: Ionized
Formula: C7H12N3O+
SMILES:   O=C(NCCc1[nH+]c[nH]c1)C
InChI:   InChI=1/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)/p+1

Download   format file 
Drug Similarity  |  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)=-6.63263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.193 g/mol  logS: -0.33259  SlogP: -0.49263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659578  Sterimol/B1: 2.57732  Sterimol/B2: 3.17248  Sterimol/B3: 3.40277
  Sterimol/B4: 4.95314  Sterimol/L: 11.2692 
 
 Surface and Volume Properties
  Accessible surface: 354.447  Positive charged surface: 308.838  Negative charged surface: 45.6093  Volume: 153.625
  Hydrophobic surface: 218.244  Hydrophilic surface: 136.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs00003678
ACROSORGANICS-ZINC00066106