MMsINC Database Search


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MMsINC code: MMs01706631

Type: Neutral
Formula: C₁₇H₁₃FN₂O

SMILES:

Fc1cc(C)c(NC(=O)c2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C17H13FN2O/c1-11-10-13(18)7-9-14(11)20-17(21)16-8-6-12-4-2-3-5-15(12)19-16/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5984 kcal/mol

Physical Properties
Molecular Weight: 280.302 g/mol	logS: -4.55178	SlogP: 3.93462	Reactive groups: 0

Topological Properties
Globularity: 0.0151024	Sterimol/B1: 2.08145	Sterimol/B2: 2.14747	Sterimol/B3: 3.20073
Sterimol/B4: 6.79402	Sterimol/L: 16.4072

Surface and Volume Properties
Accessible surface: 508.36	Positive charged surface: 268.812	Negative charged surface: 234.518	Volume: 263
Hydrophobic surface: 455.249	Hydrophilic surface: 53.111

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.