MMsINC Database Search


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MMsINC code: MMs00049163

Type: Neutral
Formula: C₁₅H₇ClF₃N₃

SMILES:

Clc1cc(cnc1-n1cc(c2c1cccc2)C#N)C(F)(F)F

InChI:

InChI=1/C15H7ClF3N3/c16-12-5-10(15(17,18)19)7-21-14(12)22-8-9(6-20)11-3-1-2-4-13(11)22/h1-5,7-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6172 kcal/mol

Physical Properties
Molecular Weight: 321.689 g/mol	logS: -4.58754	SlogP: 4.88088	Reactive groups: 0

Topological Properties
Globularity: 0.0428132	Sterimol/B1: 3.18615	Sterimol/B2: 3.19914	Sterimol/B3: 3.41898
Sterimol/B4: 7.36073	Sterimol/L: 13.4887

Surface and Volume Properties
Accessible surface: 495.425	Positive charged surface: 178.525	Negative charged surface: 311.336	Volume: 257.875
Hydrophobic surface: 294.863	Hydrophilic surface: 200.562

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.