MMsINC Database Search


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MMsINC code: MMs00931677

Type: Neutral
Formula: C₂₁H₁₆F₂N₄

SMILES:

Fc1cc(F)ccc1-n1ncc-2c1CC(c1nc3c(nc1-2)cccc3)(C)C

InChI:

InChI=1/C21H16F2N4/c1-21(2)10-18-13(11-24-27(18)17-8-7-12(22)9-14(17)23)19-20(21)26-16-6-4-3-5-15(16)25-19/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.29 kcal/mol

Physical Properties
Molecular Weight: 362.383 g/mol	logS: -4.75141	SlogP: 4.59437	Reactive groups: 0

Topological Properties
Globularity: 0.0639914	Sterimol/B1: 2.02763	Sterimol/B2: 3.51779	Sterimol/B3: 5.44495
Sterimol/B4: 6.52643	Sterimol/L: 17.5151

Surface and Volume Properties
Accessible surface: 582.617	Positive charged surface: 333.715	Negative charged surface: 248.901	Volume: 328.25
Hydrophobic surface: 500.87	Hydrophilic surface: 81.747

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: 0

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Ions/Tautomers related molecules: no related molecules available.