MMsINC Database Search


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

MMsINC code: MMs01591780

Type: Neutral
Formula: C₁₈H₁₄FN₃O₂

SMILES:

Fc1ccc(NC(=O)\C(=C\c2ccc(NC(=O)C)cc2)\C#N)cc1

InChI:

InChI=1/C18H14FN3O2/c1-12(23)21-16-6-2-13(3-7-16)10-14(11-20)18(24)22-17-8-4-15(19)5-9-17/h2-10H,1H3,(H,21,23)(H,22,24)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8766 kcal/mol

Physical Properties
Molecular Weight: 323.327 g/mol	logS: -4.75208	SlogP: 3.32978	Reactive groups: 0

Topological Properties
Globularity: 0.0218089	Sterimol/B1: 2.84741	Sterimol/B2: 3.04765	Sterimol/B3: 3.13483
Sterimol/B4: 5.35561	Sterimol/L: 19.6244

Surface and Volume Properties
Accessible surface: 571.451	Positive charged surface: 301.231	Negative charged surface: 270.22	Volume: 298.625
Hydrophobic surface: 427.866	Hydrophilic surface: 143.585

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.