MMsINC Database Search


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MMsINC code: MMs02997437

Type: Neutral
Formula: C₁₄H₉Cl₂F₃N₂O

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2)C(F)(F)F)cc(Cl)c1

InChI:

InChI=1/C14H9Cl2F3N2O/c15-9-5-10(16)7-12(6-9)21-13(22)20-11-3-1-2-8(4-11)14(17,18)19/h1-7H,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7452 kcal/mol

Physical Properties
Molecular Weight: 349.139 g/mol	logS: -5.77718	SlogP: 5.9677	Reactive groups: 0

Topological Properties
Globularity: 0.0421251	Sterimol/B1: 2.097	Sterimol/B2: 3.18319	Sterimol/B3: 4.67566
Sterimol/B4: 5.28313	Sterimol/L: 16.6746

Surface and Volume Properties
Accessible surface: 532.46	Positive charged surface: 176.888	Negative charged surface: 355.572	Volume: 267.875
Hydrophobic surface: 370.73	Hydrophilic surface: 161.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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.