MMsINC Database Search


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MMsINC code: MMs02721382

Type: Neutral
Formula: C₁₆H₁₅FIN₅O

SMILES:

Ic1c[nH]nc1C(=O)Nc1c(n(nc1C)Cc1cc(F)ccc1)C

InChI:

InChI=1/C16H15FIN5O/c1-9-14(20-16(24)15-13(18)7-19-21-15)10(2)23(22-9)8-11-4-3-5-12(17)6-11/h3-7H,8H2,1-2H3,(H,19,21)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1972 kcal/mol

Physical Properties
Molecular Weight: 439.232 g/mol	logS: -3.95506	SlogP: 3.53374	Reactive groups: 0

Topological Properties
Globularity: 0.0751925	Sterimol/B1: 2.14958	Sterimol/B2: 2.8529	Sterimol/B3: 4.53341
Sterimol/B4: 7.2907	Sterimol/L: 16.7383

Surface and Volume Properties
Accessible surface: 596.277	Positive charged surface: 298.773	Negative charged surface: 297.503	Volume: 321.75
Hydrophobic surface: 454.302	Hydrophilic surface: 141.975

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.