MMsINC Database Search


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MMsINC code: MMs00967371

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂

SMILES:

Fc1cc(NC(=O)c2c3c(CN(Cc4cccnc4)C3=O)ccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3836 kcal/mol

Physical Properties
Molecular Weight: 361.376 g/mol	logS: -4.32215	SlogP: 4.1618	Reactive groups: 0

Topological Properties
Globularity: 0.0538049	Sterimol/B1: 3.55078	Sterimol/B2: 3.99399	Sterimol/B3: 4.50204
Sterimol/B4: 7.16029	Sterimol/L: 17.0884

Surface and Volume Properties
Accessible surface: 603.336	Positive charged surface: 374.522	Negative charged surface: 228.814	Volume: 332.875
Hydrophobic surface: 524.471	Hydrophilic surface: 78.865

Pharmacophoric Properties
Hydrogen bond donors: 1	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.