MMsINC Database Search


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MMsINC code: MMs02612886

Type: Neutral
Formula: C₂₀H₁₂F₃N₅

SMILES:

FC(F)(F)c1ncc(cc1)-c1nc(c(cn1)-c1ccncc1)-c1ccncc1

InChI:

InChI=1/C20H12F3N5/c21-20(22,23)17-2-1-15(11-26-17)19-27-12-16(13-3-7-24-8-4-13)18(28-19)14-5-9-25-10-6-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.954 kcal/mol

Physical Properties
Molecular Weight: 379.345 g/mol	logS: -5.23001	SlogP: 4.9929	Reactive groups: 0

Topological Properties
Globularity: 0.0333571	Sterimol/B1: 3.02134	Sterimol/B2: 3.21208	Sterimol/B3: 3.29072
Sterimol/B4: 7.60986	Sterimol/L: 16.4808

Surface and Volume Properties
Accessible surface: 579.48	Positive charged surface: 343.929	Negative charged surface: 223.291	Volume: 323.75
Hydrophobic surface: 405.83	Hydrophilic surface: 173.65

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.