MMsINC Database Search


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MMsINC code: MMs00900224

Type: Neutral
Formula: C₂₅H₁₉FN₄O

SMILES:

Fc1cc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C25H19FN4O/c1-31-21-12-10-20(11-13-21)30-15-22(17-6-3-2-4-7-17)23-24(27-16-28-25(23)30)29-19-9-5-8-18(26)14-19/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)=124.82 kcal/mol

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

Topological Properties
Globularity: 0.0429128	Sterimol/B1: 2.5081	Sterimol/B2: 4.06206	Sterimol/B3: 4.82906
Sterimol/B4: 7.88712	Sterimol/L: 18.9706

Surface and Volume Properties
Accessible surface: 679.929	Positive charged surface: 411.721	Negative charged surface: 263.364	Volume: 387.375
Hydrophobic surface: 612.55	Hydrophilic surface: 67.379

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.