MMsINC Database Search


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

MMsINC code: MMs01937615

Type: Neutral
Formula: C₁₅H₁₂FN₃O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C15H12FN3O/c16-11-4-5-13-10(7-11)8-14(19-13)15(20)18-9-12-3-1-2-6-17-12/h1-8,19H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.42 kcal/mol

Physical Properties
Molecular Weight: 269.279 g/mol	logS: -2.93149	SlogP: 2.8984	Reactive groups: 0

Topological Properties
Globularity: 0.0399797	Sterimol/B1: 2.4087	Sterimol/B2: 3.47768	Sterimol/B3: 4.7956
Sterimol/B4: 5.37431	Sterimol/L: 16.2461

Surface and Volume Properties
Accessible surface: 505.404	Positive charged surface: 280.913	Negative charged surface: 218.226	Volume: 248
Hydrophobic surface: 416.035	Hydrophilic surface: 89.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.