MMsINC Database Search


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MMsINC code: MMs02211099

Type: Neutral
Formula: C₁₀H₆ClFN₂

SMILES:

Clc1nc(ccn1)-c1ccc(F)cc1

InChI:

InChI=1/C10H6ClFN2/c11-10-13-6-5-9(14-10)7-1-3-8(12)4-2-7/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1136 kcal/mol

Physical Properties
Molecular Weight: 208.623 g/mol	logS: -4.31393	SlogP: 2.9361	Reactive groups: 1

Topological Properties
Globularity: 3.25697e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09847	Sterimol/B3: 3.50967
Sterimol/B4: 4.84132	Sterimol/L: 11.9764

Surface and Volume Properties
Accessible surface: 377.898	Positive charged surface: 159.198	Negative charged surface: 213.165	Volume: 177.375
Hydrophobic surface: 340.094	Hydrophilic surface: 37.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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.