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


ENAMINE-ZINC05072200

 MMsINC code: MMs01583319
Type: Neutral
Formula: C18H14N6O
SMILES:   Oc1ccc(cc1)\C=N\Nc1nnc(c2c1cccc2)-c1[nH]ccn1
InChI:   InChI=1/C18H14N6O/c25-13-7-5-12(6-8-13)11-21-23-17-15-4-2-1-3-14(15)16(22-24-17)18-19-9-10-20-18/h1-11,25H,(H,19,20)(H,23,24)/b21-11+

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)=116.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.351 g/mol  logS: -4.82746  SlogP: 3.1715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000823182  Sterimol/B1: 2.097  Sterimol/B2: 2.23068  Sterimol/B3: 3.25478
  Sterimol/B4: 8.53094  Sterimol/L: 18.297 
 
 Surface and Volume Properties
  Accessible surface: 594.239  Positive charged surface: 351.841  Negative charged surface: 231.326  Volume: 306
  Hydrophobic surface: 402.126  Hydrophilic surface: 192.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.