MMsINC Database Search


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MMsINC code: MMs01361014

Type: Neutral
Formula: C₁₅H₁₃ClF₃N₃O

SMILES:

Clc1ccccc1NC(=O)CN(C)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C15H13ClF3N3O/c1-22(13-7-6-10(8-20-13)15(17,18)19)9-14(23)21-12-5-3-2-4-11(12)16/h2-8H,9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1086 kcal/mol

Physical Properties
Molecular Weight: 343.736 g/mol	logS: -4.15268	SlogP: 4.1402	Reactive groups: 0

Topological Properties
Globularity: 0.0825061	Sterimol/B1: 2.34027	Sterimol/B2: 2.37293	Sterimol/B3: 4.79084
Sterimol/B4: 7.65881	Sterimol/L: 15.7706

Surface and Volume Properties
Accessible surface: 548.35	Positive charged surface: 275.196	Negative charged surface: 273.154	Volume: 284.375
Hydrophobic surface: 401.725	Hydrophilic surface: 146.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.