MMsINC Database Search


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MMsINC code: MMs00885303

Type: Neutral
Formula: C₂₅H₁₉FN₄O

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3Nc2ccc(OC)cc2)-c2ccccc2)cc1

InChI:

InChI=1/C25H19FN4O/c1-31-21-13-9-19(10-14-21)29-24-23-22(17-5-3-2-4-6-17)15-30(25(23)28-16-27-24)20-11-7-18(26)8-12-20/h2-16H,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.844 kcal/mol

Physical Properties
Molecular Weight: 410.452 g/mol	logS: -8.23589	SlogP: 5.9788	Reactive groups: 0

Topological Properties
Globularity: 0.0462425	Sterimol/B1: 2.65793	Sterimol/B2: 2.90185	Sterimol/B3: 3.67796
Sterimol/B4: 10.0426	Sterimol/L: 19.1019

Surface and Volume Properties
Accessible surface: 680.339	Positive charged surface: 411.32	Negative charged surface: 265.27	Volume: 388.625
Hydrophobic surface: 612.33	Hydrophilic surface: 68.009

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.