MMsINC Database Search


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MMsINC code: MMs01775750

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1ccc(cc1)\C=C(/C(=O)Nc1nc(ccc1)C)\C#N

InChI:

InChI=1/C16H12FN3O/c1-11-3-2-4-15(19-11)20-16(21)13(10-18)9-12-5-7-14(17)8-6-12/h2-9H,1H3,(H,19,20,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5166 kcal/mol

Physical Properties
Molecular Weight: 281.29 g/mol	logS: -3.90914	SlogP: 3.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0165448	Sterimol/B1: 2.17765	Sterimol/B2: 2.55496	Sterimol/B3: 3.03635
Sterimol/B4: 6.72973	Sterimol/L: 16.778

Surface and Volume Properties
Accessible surface: 521.657	Positive charged surface: 275.094	Negative charged surface: 246.563	Volume: 261.875
Hydrophobic surface: 413.548	Hydrophilic surface: 108.109

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.