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


PUBCHEM-ZINC03794614

 MMsINC code: MMs03076376
Type: Neutral
Formula: C12H14N2O2
SMILES:   O1C(CCC1n1c2ncccc2cc1)CO
InChI:   InChI=1/C12H14N2O2/c15-8-10-3-4-11(16-10)14-7-5-9-2-1-6-13-12(9)14/h1-2,5-7,10-11,15H,3-4,8H2/t10-,11+/m0/s1

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)=53.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.39348  SlogP: 1.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694033  Sterimol/B1: 3.04364  Sterimol/B2: 3.5078  Sterimol/B3: 3.60711
  Sterimol/B4: 4.91169  Sterimol/L: 13.7481 
 
 Surface and Volume Properties
  Accessible surface: 438.098  Positive charged surface: 306.033  Negative charged surface: 125.407  Volume: 213.25
  Hydrophobic surface: 350.136  Hydrophilic surface: 87.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.