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


NCID-ZINC06041258

 MMsINC code: MMs02519463
Type: Neutral
Formula: C18H14N4O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N/OCC(=O)N
InChI:   InChI=1/C18H14N4O3/c19-14(23)9-25-22-16-11-6-2-4-8-13(11)20-17(16)15-10-5-1-3-7-12(10)21-18(15)24/h1-8,20H,9H2,(H2,19,23)(H,21,24)/b17-15-,22-16+

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)=129.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.335 g/mol  logS: -4.84099  SlogP: 1.6815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990575  Sterimol/B1: 2.097  Sterimol/B2: 2.97972  Sterimol/B3: 5.79317
  Sterimol/B4: 7.38847  Sterimol/L: 14.2696 
 
 Surface and Volume Properties
  Accessible surface: 546.337  Positive charged surface: 330.55  Negative charged surface: 215.786  Volume: 300.125
  Hydrophobic surface: 333.862  Hydrophilic surface: 212.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.