MMsINC Database Search


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MMsINC code: MMs02590897

Type: Neutral
Formula: C₂₃H₁₆FN₃O₂

SMILES:

Fc1ccccc1NC(=O)C1=C(C(=NNC1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H16FN3O2/c24-17-13-7-8-14-18(17)25-22(28)20-19(15-9-3-1-4-10-15)21(26-27-23(20)29)16-11-5-2-6-12-16/h1-14H,(H,25,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.242 kcal/mol

Physical Properties
Molecular Weight: 385.398 g/mol	logS: -6.8022	SlogP: 3.7521	Reactive groups: 0

Topological Properties
Globularity: 0.0524457	Sterimol/B1: 2.56272	Sterimol/B2: 3.42492	Sterimol/B3: 3.47948
Sterimol/B4: 9.23934	Sterimol/L: 17.117

Surface and Volume Properties
Accessible surface: 607.318	Positive charged surface: 343.378	Negative charged surface: 263.94	Volume: 351.625
Hydrophobic surface: 502.087	Hydrophilic surface: 105.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.