MMsINC Database Search


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MMsINC code: MMs00850169

Type: Neutral
Formula: C₂₁H₁₆FN₃O

SMILES:

Fc1ccc(NC2=Nc3c(cccc3)C(=O)N2c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H16FN3O/c1-14-6-12-17(13-7-14)25-20(26)18-4-2-3-5-19(18)24-21(25)23-16-10-8-15(22)9-11-16/h2-13H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3649 kcal/mol

Physical Properties
Molecular Weight: 345.377 g/mol	logS: -6.3433	SlogP: 4.89412	Reactive groups: 0

Topological Properties
Globularity: 0.0766803	Sterimol/B1: 3.5594	Sterimol/B2: 3.7599	Sterimol/B3: 6.4559
Sterimol/B4: 7.05092	Sterimol/L: 14.7388

Surface and Volume Properties
Accessible surface: 579.712	Positive charged surface: 315.807	Negative charged surface: 263.906	Volume: 323.625
Hydrophobic surface: 539.923	Hydrophilic surface: 39.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.