MMsINC Database Search


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MMsINC code: MMs01209200

Type: Neutral
Formula: C₂₀H₁₉FN₄O

SMILES:

Fc1ccc(cc1)C(=O)Nc1c(ncnc1N(C)C)-c1ccccc1C

InChI:

InChI=1/C20H19FN4O/c1-13-6-4-5-7-16(13)17-18(19(25(2)3)23-12-22-17)24-20(26)14-8-10-15(21)11-9-14/h4-12H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.191 kcal/mol

Physical Properties
Molecular Weight: 350.397 g/mol	logS: -5.66048	SlogP: 3.90942	Reactive groups: 0

Topological Properties
Globularity: 0.187298	Sterimol/B1: 2.35719	Sterimol/B2: 5.33747	Sterimol/B3: 5.49932
Sterimol/B4: 7.33772	Sterimol/L: 13.2981

Surface and Volume Properties
Accessible surface: 585.9	Positive charged surface: 380.281	Negative charged surface: 203.399	Volume: 333.375
Hydrophobic surface: 523.532	Hydrophilic surface: 62.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.