MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02135040

Type: Neutral
Formula: C₁₈H₁₃N₃

SMILES:

n12nc(cc1N=CC=C2c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H13N3/c1-3-7-14(8-4-1)16-13-18-19-12-11-17(21(18)20-16)15-9-5-2-6-10-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9046 kcal/mol

Physical Properties
Molecular Weight: 271.323 g/mol	logS: -5.06632	SlogP: 3.97249	Reactive groups: 0

Topological Properties
Globularity: 0.0477651	Sterimol/B1: 2.41849	Sterimol/B2: 3.37668	Sterimol/B3: 3.44533
Sterimol/B4: 8.50394	Sterimol/L: 13.9992

Surface and Volume Properties
Accessible surface: 517.744	Positive charged surface: 283.154	Negative charged surface: 234.59	Volume: 271.25
Hydrophobic surface: 461.412	Hydrophilic surface: 56.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.