MMsINC Database Search


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

MMsINC code: MMs01390669

Type: Neutral
Formula: C₁₅H₁₀ClFN₂O₂

SMILES:

Clc1cc(OCC(=O)Nc2cc(ccc2)C#N)ccc1F

InChI:

InChI=1/C15H10ClFN2O2/c16-13-7-12(4-5-14(13)17)21-9-15(20)19-11-3-1-2-10(6-11)8-18/h1-7H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1676 kcal/mol

Physical Properties
Molecular Weight: 304.708 g/mol	logS: -4.81189	SlogP: 3.36828	Reactive groups: 0

Topological Properties
Globularity: 0.0157483	Sterimol/B1: 2.15898	Sterimol/B2: 3.3574	Sterimol/B3: 3.44983
Sterimol/B4: 6.55256	Sterimol/L: 16.6952

Surface and Volume Properties
Accessible surface: 528.976	Positive charged surface: 243.68	Negative charged surface: 285.296	Volume: 263.625
Hydrophobic surface: 396.865	Hydrophilic surface: 132.111

Pharmacophoric Properties
Hydrogen bond donors: 1	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.