MMsINC Database Search


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MMsINC code: MMs02399833

Type: Neutral
Formula: C₁₂H₁₀ClF₃N₄

SMILES:

Clc1nc(nc(NCc2ccccc2)c1N)C(F)(F)F

InChI:

InChI=1/C12H10ClF3N4/c13-9-8(17)10(20-11(19-9)12(14,15)16)18-6-7-4-2-1-3-5-7/h1-5H,6,17H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.294 kcal/mol

Physical Properties
Molecular Weight: 302.687 g/mol	logS: -3.81816	SlogP: 3.921	Reactive groups: 0

Topological Properties
Globularity: 0.0857633	Sterimol/B1: 3.61719	Sterimol/B2: 3.61812	Sterimol/B3: 4.46004
Sterimol/B4: 5.00334	Sterimol/L: 14.3928

Surface and Volume Properties
Accessible surface: 498.343	Positive charged surface: 212.667	Negative charged surface: 285.676	Volume: 241.125
Hydrophobic surface: 292.052	Hydrophilic surface: 206.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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.