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


NCID-ZINC05121077

 MMsINC code: MMs02443280
Type: Neutral
Formula: C13H13N3O2
SMILES:   O=C1NC(=NC(C=O)=C1CCc1ccccc1)N
InChI:   InChI=1/C13H13N3O2/c14-13-15-11(8-17)10(12(18)16-13)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,18)

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)=10.7425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -2.97949  SlogP: 0.51667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258043  Sterimol/B1: 2.72149  Sterimol/B2: 2.89079  Sterimol/B3: 4.04445
  Sterimol/B4: 5.23714  Sterimol/L: 14.9558 
 
 Surface and Volume Properties
  Accessible surface: 458.254  Positive charged surface: 271.049  Negative charged surface: 187.205  Volume: 229
  Hydrophobic surface: 242.666  Hydrophilic surface: 215.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.