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


ACROSORGANICS-ZINC06661579

 MMsINC code: MMs00018975
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1ccccc1NC1CCNCC1
InChI:   InChI=1/C11H15N3O2/c15-14(16)11-4-2-1-3-10(11)13-9-5-7-12-8-6-9/h1-4,9,12-13H,5-8H2

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)=55.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.29089  SlogP: 1.7587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859676  Sterimol/B1: 2.54297  Sterimol/B2: 2.65194  Sterimol/B3: 3.83656
  Sterimol/B4: 6.7179  Sterimol/L: 12.3511 
 
 Surface and Volume Properties
  Accessible surface: 426.204  Positive charged surface: 269.035  Negative charged surface: 157.169  Volume: 209.25
  Hydrophobic surface: 312.596  Hydrophilic surface: 113.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00018976
ACROSORGANICS-ZINC06661579