MMsINC Database Search


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MMsINC code: MMs02108942

Type: Neutral
Formula: C₁₅H₁₀ClF₃N₄

SMILES:

Clc1cc(ccc1)-c1nnnn1Cc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C15H10ClF3N4/c16-13-6-2-4-11(8-13)14-20-21-22-23(14)9-10-3-1-5-12(7-10)15(17,18)19/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6839 kcal/mol

Physical Properties
Molecular Weight: 338.72 g/mol	logS: -5.47387	SlogP: 4.6385	Reactive groups: 0

Topological Properties
Globularity: 0.0953325	Sterimol/B1: 2.3553	Sterimol/B2: 3.88927	Sterimol/B3: 5.49464
Sterimol/B4: 6.2099	Sterimol/L: 15.2537

Surface and Volume Properties
Accessible surface: 524.925	Positive charged surface: 172.055	Negative charged surface: 319.009	Volume: 274
Hydrophobic surface: 383.875	Hydrophilic surface: 141.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.