MMsINC Database Search


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MMsINC code: MMs03510543

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1ccc(NC(=O)Nc2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C17H14FN3O/c1-11-10-16(14-4-2-3-5-15(14)19-11)21-17(22)20-13-8-6-12(18)7-9-13/h2-10H,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0094 kcal/mol

Physical Properties
Molecular Weight: 295.317 g/mol	logS: -4.44896	SlogP: 4.32632	Reactive groups: 0

Topological Properties
Globularity: 0.0397798	Sterimol/B1: 1.9866	Sterimol/B2: 2.72781	Sterimol/B3: 4.00721
Sterimol/B4: 8.59929	Sterimol/L: 16.2794

Surface and Volume Properties
Accessible surface: 529.581	Positive charged surface: 295.225	Negative charged surface: 229.521	Volume: 274
Hydrophobic surface: 459.089	Hydrophilic surface: 70.492

Pharmacophoric Properties
Hydrogen bond donors: 2	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.