MMsINC Database Search


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MMsINC code: MMs00900225

Type: Neutral
Formula: C₂₅H₁₉FN₄O

SMILES:

Fc1ccc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C25H19FN4O/c1-31-21-13-11-20(12-14-21)30-15-22(17-5-3-2-4-6-17)23-24(27-16-28-25(23)30)29-19-9-7-18(26)8-10-19/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)=126.107 kcal/mol

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

Topological Properties
Globularity: 0.0424009	Sterimol/B1: 2.52299	Sterimol/B2: 4.05621	Sterimol/B3: 4.56245
Sterimol/B4: 7.89828	Sterimol/L: 19.0905

Surface and Volume Properties
Accessible surface: 675.045	Positive charged surface: 411.276	Negative charged surface: 259.077	Volume: 387.25
Hydrophobic surface: 606.738	Hydrophilic surface: 68.307

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.