MMsINC Database Search


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MMsINC code: MMs01032296

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂

SMILES:

Fc1ccccc1CN1c2ncccc2C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C21H16FN3O2/c22-18-11-5-4-9-16(18)14-24-19-17(10-6-12-23-19)20(26)25(21(24)27)13-15-7-2-1-3-8-15/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.884 kcal/mol

Physical Properties
Molecular Weight: 361.376 g/mol	logS: -4.60982	SlogP: 4.5361	Reactive groups: 0

Topological Properties
Globularity: 0.100774	Sterimol/B1: 2.80174	Sterimol/B2: 4.47167	Sterimol/B3: 4.9082
Sterimol/B4: 7.62618	Sterimol/L: 15.3302

Surface and Volume Properties
Accessible surface: 580.257	Positive charged surface: 349.52	Negative charged surface: 230.738	Volume: 332.625
Hydrophobic surface: 514.979	Hydrophilic surface: 65.278

Pharmacophoric Properties
Hydrogen bond donors: 0	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.