MMsINC Database Search


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

MMsINC code: MMs01938511

Type: Neutral
Formula: C₁₅H₁₀ClFN₂O

SMILES:

Clc1cc(NC(=O)c2[nH]c3c(c2)cc(F)cc3)ccc1

InChI:

InChI=1/C15H10ClFN2O/c16-10-2-1-3-12(8-10)18-15(20)14-7-9-6-11(17)4-5-13(9)19-14/h1-8,19H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6064 kcal/mol

Physical Properties
Molecular Weight: 288.709 g/mol	logS: -4.82696	SlogP: 4.2127	Reactive groups: 0

Topological Properties
Globularity: 0.010747	Sterimol/B1: 2.097	Sterimol/B2: 2.78417	Sterimol/B3: 3.30271
Sterimol/B4: 5.79745	Sterimol/L: 16.2867

Surface and Volume Properties
Accessible surface: 494.23	Positive charged surface: 213.457	Negative charged surface: 275.667	Volume: 248.5
Hydrophobic surface: 428.551	Hydrophilic surface: 65.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.