MMsINC Database Search


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MMsINC code: MMs00499247

Type: Neutral
Formula: C₁₉H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)c2cccnc2Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C19H16FN3O2/c1-25-16-5-2-4-15(12-16)22-18-17(6-3-11-21-18)19(24)23-14-9-7-13(20)8-10-14/h2-12H,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.293 kcal/mol

Physical Properties
Molecular Weight: 337.354 g/mol	logS: -4.37367	SlogP: 4.2252	Reactive groups: 0

Topological Properties
Globularity: 0.0187509	Sterimol/B1: 2.51555	Sterimol/B2: 2.5356	Sterimol/B3: 3.05497
Sterimol/B4: 9.25731	Sterimol/L: 16.6319

Surface and Volume Properties
Accessible surface: 591.638	Positive charged surface: 367.909	Negative charged surface: 223.729	Volume: 311.75
Hydrophobic surface: 533.563	Hydrophilic surface: 58.075

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.