MMsINC Database Search


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MMsINC code: MMs02901480

Type: Neutral
Formula: C₁₃H₉ClF₃N₃O₂

SMILES:

Clc1cc(cnc1Oc1ccc(cc1)C(=O)NN)C(F)(F)F

InChI:

InChI=1/C13H9ClF3N3O2/c14-10-5-8(13(15,16)17)6-19-12(10)22-9-3-1-7(2-4-9)11(21)20-18/h1-6H,18H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0377 kcal/mol

Physical Properties
Molecular Weight: 331.681 g/mol	logS: -4.2436	SlogP: 3.4611	Reactive groups: 0

Topological Properties
Globularity: 0.064348	Sterimol/B1: 2.34524	Sterimol/B2: 3.97216	Sterimol/B3: 4.56647
Sterimol/B4: 5.44085	Sterimol/L: 16.1288

Surface and Volume Properties
Accessible surface: 519.763	Positive charged surface: 223.625	Negative charged surface: 296.138	Volume: 254.75
Hydrophobic surface: 280.008	Hydrophilic surface: 239.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.