MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02882658

Type: Neutral
Formula: C₁₈H₁₂F₆N₄

SMILES:

FC(F)(F)c1ccc(Nc2nc(ncc2)Nc2ccc(cc2)C(F)(F)F)cc1

InChI:

InChI=1/C18H12F6N4/c19-17(20,21)11-1-5-13(6-2-11)26-15-9-10-25-16(28-15)27-14-7-3-12(4-8-14)18(22,23)24/h1-10H,(H2,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6176 kcal/mol

Physical Properties
Molecular Weight: 398.31 g/mol	logS: -6.55448	SlogP: 6.6244	Reactive groups: 0

Topological Properties
Globularity: 0.0263293	Sterimol/B1: 2.24578	Sterimol/B2: 3.49453	Sterimol/B3: 5.04287
Sterimol/B4: 5.73288	Sterimol/L: 17.1848

Surface and Volume Properties
Accessible surface: 597.139	Positive charged surface: 253.688	Negative charged surface: 343.45	Volume: 313.75
Hydrophobic surface: 329.252	Hydrophilic surface: 267.887

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.