MMsINC Database Search


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MMsINC code: MMs00563985

Type: Neutral
Formula: C₂₁H₁₂F₄N₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)-c1ccncc1)-c1ccc(nc1)C(F)(F)F

InChI:

InChI=1/C21H12F4N4/c22-16-4-1-13(2-5-16)17-11-18(14-7-9-26-10-8-14)29-20(28-17)15-3-6-19(27-12-15)21(23,24)25/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.172 kcal/mol

Physical Properties
Molecular Weight: 396.347 g/mol	logS: -6.75193	SlogP: 5.737	Reactive groups: 0

Topological Properties
Globularity: 0.00502329	Sterimol/B1: 2.15676	Sterimol/B2: 2.81438	Sterimol/B3: 3.56018
Sterimol/B4: 10.8788	Sterimol/L: 15.6921

Surface and Volume Properties
Accessible surface: 613.407	Positive charged surface: 282.826	Negative charged surface: 313.974	Volume: 334.375
Hydrophobic surface: 449.279	Hydrophilic surface: 164.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.