MMsINC Database Search


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MMsINC code: MMs00117604

Type: Neutral
Formula: C₁₃H₁₀ClFN₂O

SMILES:

Clc1ccc(nc1)NC(=O)Cc1ccc(F)cc1

InChI:

InChI=1/C13H10ClFN2O/c14-10-3-6-12(16-8-10)17-13(18)7-9-1-4-11(15)5-2-9/h1-6,8H,7H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9496 kcal/mol

Physical Properties
Molecular Weight: 264.687 g/mol	logS: -3.49873	SlogP: 3.05527	Reactive groups: 0

Topological Properties
Globularity: 0.0735319	Sterimol/B1: 2.42331	Sterimol/B2: 3.52725	Sterimol/B3: 4.45678
Sterimol/B4: 4.82897	Sterimol/L: 15.3025

Surface and Volume Properties
Accessible surface: 474.537	Positive charged surface: 250.685	Negative charged surface: 223.853	Volume: 231.25
Hydrophobic surface: 417.791	Hydrophilic surface: 56.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.