MMsINC Database Search


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

MMsINC code: MMs02617638

Type: Neutral
Formula: C₁₄H₁₂FN₃

SMILES:

Fc1ccccc1NCn1c2c(nc1)cccc2

InChI:

InChI=1/C14H12FN3/c15-11-5-1-2-6-12(11)16-9-18-10-17-13-7-3-4-8-14(13)18/h1-8,10,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.951 kcal/mol

Physical Properties
Molecular Weight: 241.269 g/mol	logS: -3.28987	SlogP: 3.5114	Reactive groups: 0

Topological Properties
Globularity: 0.0868434	Sterimol/B1: 3.04188	Sterimol/B2: 3.28757	Sterimol/B3: 3.94968
Sterimol/B4: 5.86279	Sterimol/L: 14.4943

Surface and Volume Properties
Accessible surface: 462.694	Positive charged surface: 261.841	Negative charged surface: 200.853	Volume: 230.375
Hydrophobic surface: 417.612	Hydrophilic surface: 45.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.