MMsINC Database Search


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MMsINC code: MMs01354526

Type: Neutral
Formula: C₁₆H₁₁Cl₂F₃N₄

SMILES:

Clc1cc(Cl)cnc1Nc1n(nc(c1)C)-c1ccccc1C(F)(F)F

InChI:

InChI=1/C16H11Cl2F3N4/c1-9-6-14(23-15-12(18)7-10(17)8-22-15)25(24-9)13-5-3-2-4-11(13)16(19,20)21/h2-8H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.398 kcal/mol

Physical Properties
Molecular Weight: 387.192 g/mol	logS: -5.36201	SlogP: 5.95642	Reactive groups: 0

Topological Properties
Globularity: 0.0857501	Sterimol/B1: 1.969	Sterimol/B2: 2.67648	Sterimol/B3: 4.41476
Sterimol/B4: 9.71536	Sterimol/L: 15.167

Surface and Volume Properties
Accessible surface: 561.947	Positive charged surface: 227.394	Negative charged surface: 334.552	Volume: 308.5
Hydrophobic surface: 459.164	Hydrophilic surface: 102.783

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.