MMsINC Database Search


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MMsINC code: MMs02094475

Type: Neutral
Formula: C₁₄H₁₁F₃N₄

SMILES:

FC(F)(F)c1nc(-n2nc(cc2C)C)c2c(n1)cccc2

InChI:

InChI=1/C14H11F3N4/c1-8-7-9(2)21(20-8)12-10-5-3-4-6-11(10)18-13(19-12)14(15,16)17/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.799 kcal/mol

Physical Properties
Molecular Weight: 292.264 g/mol	logS: -4.11474	SlogP: 3.76264	Reactive groups: 0

Topological Properties
Globularity: 0.101723	Sterimol/B1: 2.71837	Sterimol/B2: 4.48106	Sterimol/B3: 4.60239
Sterimol/B4: 6.46571	Sterimol/L: 12.5305

Surface and Volume Properties
Accessible surface: 485.88	Positive charged surface: 228.119	Negative charged surface: 252.482	Volume: 247.25
Hydrophobic surface: 334.247	Hydrophilic surface: 151.633

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.