MMsINC Database Search


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MMsINC code: MMs00910831

Type: Neutral
Formula: C₂₃H₁₉FN₄O₃

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccc(-n2nncc2-c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C23H19FN4O3/c1-30-21-11-6-15(13-22(21)31-2)20-14-25-27-28(20)19-9-7-18(8-10-19)26-23(29)16-4-3-5-17(24)12-16/h3-14H,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.073 kcal/mol

Physical Properties
Molecular Weight: 418.428 g/mol	logS: -5.81996	SlogP: 4.3429	Reactive groups: 0

Topological Properties
Globularity: 0.0644926	Sterimol/B1: 2.49425	Sterimol/B2: 2.54734	Sterimol/B3: 5.33362
Sterimol/B4: 10.2369	Sterimol/L: 19.2963

Surface and Volume Properties
Accessible surface: 681.159	Positive charged surface: 409.665	Negative charged surface: 271.494	Volume: 379.375
Hydrophobic surface: 570.177	Hydrophilic surface: 110.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.