MMsINC Database Search


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MMsINC code: MMs02634064

Type: Neutral
Formula: C₁₄H₁₃ClF₃N₃

SMILES:

Clc1ccc(cc1)CNc1nc(nc(C)c1C)C(F)(F)F

InChI:

InChI=1/C14H13ClF3N3/c1-8-9(2)20-13(14(16,17)18)21-12(8)19-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9314 kcal/mol

Physical Properties
Molecular Weight: 315.726 g/mol	logS: -4.25988	SlogP: 4.95564	Reactive groups: 0

Topological Properties
Globularity: 0.0783102	Sterimol/B1: 2.13308	Sterimol/B2: 3.61131	Sterimol/B3: 3.62556
Sterimol/B4: 7.6001	Sterimol/L: 15.6275

Surface and Volume Properties
Accessible surface: 530.606	Positive charged surface: 238.622	Negative charged surface: 291.984	Volume: 265.625
Hydrophobic surface: 383.244	Hydrophilic surface: 147.362

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.