MMsINC Database Search


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MMsINC code: MMs00729546

Type: Neutral
Formula: C₁₉H₁₆FN₃O₂

SMILES:

Fc1ccc(Nc2ncccc2C(=O)Nc2ccccc2OC)cc1

InChI:

InChI=1/C19H16FN3O2/c1-25-17-7-3-2-6-16(17)23-19(24)15-5-4-12-21-18(15)22-14-10-8-13(20)9-11-14/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)=118.528 kcal/mol

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

Topological Properties
Globularity: 0.0355438	Sterimol/B1: 2.20663	Sterimol/B2: 4.4885	Sterimol/B3: 4.91707
Sterimol/B4: 6.13674	Sterimol/L: 16.9299

Surface and Volume Properties
Accessible surface: 586.249	Positive charged surface: 367.849	Negative charged surface: 218.399	Volume: 312.5
Hydrophobic surface: 536.802	Hydrophilic surface: 49.447

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.