MMsINC Database Search


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MMsINC code: MMs02652059

Type: Neutral
Formula: C₁₇H₁₅FN₂

SMILES:

Fc1ccc(Nc2cc(nc3c2cc(cc3)C)C)cc1

InChI:

InChI=1/C17H15FN2/c1-11-3-8-16-15(9-11)17(10-12(2)19-16)20-14-6-4-13(18)5-7-14/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.947 kcal/mol

Physical Properties
Molecular Weight: 266.319 g/mol	logS: -4.67603	SlogP: 4.73434	Reactive groups: 0

Topological Properties
Globularity: 0.04225	Sterimol/B1: 2.23439	Sterimol/B2: 2.91539	Sterimol/B3: 3.09908
Sterimol/B4: 8.3577	Sterimol/L: 14.4462

Surface and Volume Properties
Accessible surface: 503.024	Positive charged surface: 281.931	Negative charged surface: 215.919	Volume: 262
Hydrophobic surface: 474.679	Hydrophilic surface: 28.345

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