MMsINC Database Search


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MMsINC code: MMs01730028

Type: Neutral
Formula: C₂₁H₁₈FN₃

SMILES:

Fc1ccc(NCc2nc3c(n2Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C21H18FN3/c22-17-10-12-18(13-11-17)23-14-21-24-19-8-4-5-9-20(19)25(21)15-16-6-2-1-3-7-16/h1-13,23H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5415 kcal/mol

Physical Properties
Molecular Weight: 331.394 g/mol	logS: -5.15765	SlogP: 5.3686	Reactive groups: 0

Topological Properties
Globularity: 0.103535	Sterimol/B1: 2.34729	Sterimol/B2: 2.94911	Sterimol/B3: 4.39568
Sterimol/B4: 8.75079	Sterimol/L: 16.1053

Surface and Volume Properties
Accessible surface: 561.026	Positive charged surface: 303.065	Negative charged surface: 257.961	Volume: 326.75
Hydrophobic surface: 511.361	Hydrophilic surface: 49.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs01730029
IBS-ZINC00103918