MMsINC Database Search


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MMsINC code: MMs01239794

Type: Neutral
Formula: C₉H₄ClF₃N₂

SMILES:

Clc1nc(nc2c1cccc2)C(F)(F)F

InChI:

InChI=1/C9H4ClF3N2/c10-7-5-3-1-2-4-6(5)14-8(15-7)9(11,12)13/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0803 kcal/mol

Physical Properties
Molecular Weight: 232.592 g/mol	logS: -4.06834	SlogP: 3.6135	Reactive groups: 0

Topological Properties
Globularity: 0.0220095	Sterimol/B1: 2.42685	Sterimol/B2: 2.77125	Sterimol/B3: 4.26684
Sterimol/B4: 5.31357	Sterimol/L: 11.1524

Surface and Volume Properties
Accessible surface: 372.854	Positive charged surface: 107.694	Negative charged surface: 259.624	Volume: 170
Hydrophobic surface: 219.368	Hydrophilic surface: 153.486

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.