MMsINC Database Search


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MMsINC code: MMs02697230

Type: Neutral
Formula: C₁₆H₁₃ClF₃N₃

SMILES:

Clc1ccc(cc1Nc1nc2c(n1CC)cccc2)C(F)(F)F

InChI:

InChI=1/C16H13ClF3N3/c1-2-23-14-6-4-3-5-12(14)21-15(23)22-13-9-10(16(18,19)20)7-8-11(13)17/h3-9H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0675 kcal/mol

Physical Properties
Molecular Weight: 339.748 g/mol	logS: -6.0387	SlogP: 6.0499	Reactive groups: 0

Topological Properties
Globularity: 0.0439936	Sterimol/B1: 2.024	Sterimol/B2: 2.78544	Sterimol/B3: 4.06254
Sterimol/B4: 8.18408	Sterimol/L: 13.8425

Surface and Volume Properties
Accessible surface: 529.753	Positive charged surface: 229.863	Negative charged surface: 299.889	Volume: 282.875
Hydrophobic surface: 387.723	Hydrophilic surface: 142.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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.