MMsINC Database Search


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MMsINC code: MMs02682300

Type: Neutral
Formula: C₁₅H₁₀F₄N₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)-n1ccnc1C

InChI:

InChI=1/C15H10F4N4/c1-9-20-6-7-23(9)14-21-12(8-13(22-14)15(17,18)19)10-2-4-11(16)5-3-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2367 kcal/mol

Physical Properties
Molecular Weight: 322.265 g/mol	logS: -5.10349	SlogP: 4.10712	Reactive groups: 0

Topological Properties
Globularity: 0.0119247	Sterimol/B1: 2.51215	Sterimol/B2: 2.81565	Sterimol/B3: 5.36882
Sterimol/B4: 6.02662	Sterimol/L: 14.5708

Surface and Volume Properties
Accessible surface: 508.901	Positive charged surface: 230.195	Negative charged surface: 273.648	Volume: 262.375
Hydrophobic surface: 346.093	Hydrophilic surface: 162.808

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.