MMsINC Database Search


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MMsINC code: MMs02128485

Type: Neutral
Formula: C₁₂H₇Cl₂F₃N₂O

SMILES:

Clc1cccc(Cl)c1Oc1ncc(N)cc1C(F)(F)F

InChI:

InChI=1/C12H7Cl2F3N2O/c13-8-2-1-3-9(14)10(8)20-11-7(12(15,16)17)4-6(18)5-19-11/h1-5H,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7747 kcal/mol

Physical Properties
Molecular Weight: 323.101 g/mol	logS: -4.46672	SlogP: 5.0932	Reactive groups: 0

Topological Properties
Globularity: 0.136953	Sterimol/B1: 3.72639	Sterimol/B2: 4.75029	Sterimol/B3: 4.7505
Sterimol/B4: 5.13099	Sterimol/L: 12.7541

Surface and Volume Properties
Accessible surface: 472.852	Positive charged surface: 192.023	Negative charged surface: 280.829	Volume: 241.375
Hydrophobic surface: 320.116	Hydrophilic surface: 152.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.