MMsINC Database Search


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MMsINC code: MMs00885430

Type: Neutral
Formula: C₂₅H₁₉FN₄

SMILES:

Fc1ccc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C25H19FN4/c1-17-6-5-9-21(14-17)30-15-22(18-7-3-2-4-8-18)23-24(27-16-28-25(23)30)29-20-12-10-19(26)11-13-20/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)=116.143 kcal/mol

Physical Properties
Molecular Weight: 394.453 g/mol	logS: -8.65943	SlogP: 6.27862	Reactive groups: 0

Topological Properties
Globularity: 0.0603491	Sterimol/B1: 2.36081	Sterimol/B2: 5.10431	Sterimol/B3: 5.78192
Sterimol/B4: 6.59137	Sterimol/L: 17.9449

Surface and Volume Properties
Accessible surface: 662.906	Positive charged surface: 377.936	Negative charged surface: 280.212	Volume: 380.625
Hydrophobic surface: 605.586	Hydrophilic surface: 57.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.