MMsINC Database Search


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MMsINC code: MMs02139990

Type: Neutral
Formula: C₉H₆ClFN₂

SMILES:

Clc1cccc(-c2[nH]ncc2)c1F

InChI:

InChI=1/C9H6ClFN2/c10-7-3-1-2-6(9(7)11)8-4-5-12-13-8/h1-5H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3176 kcal/mol

Physical Properties
Molecular Weight: 196.612 g/mol	logS: -3.24537	SlogP: 2.8692	Reactive groups: 0

Topological Properties
Globularity: 0.0361933	Sterimol/B1: 2.25168	Sterimol/B2: 2.47694	Sterimol/B3: 2.88491
Sterimol/B4: 5.89268	Sterimol/L: 11.3604

Surface and Volume Properties
Accessible surface: 359.018	Positive charged surface: 171.392	Negative charged surface: 187.626	Volume: 166.875
Hydrophobic surface: 298.453	Hydrophilic surface: 60.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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.