MMsINC Database Search


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MMsINC code: MMs01611466

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1nc2c(nc1)cccc2

InChI:

InChI=1/C16H12FN3O/c17-12-7-5-11(6-8-12)9-19-16(21)15-10-18-13-3-1-2-4-14(13)20-15/h1-8,10H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5541 kcal/mol

Physical Properties
Molecular Weight: 281.29 g/mol	logS: -3.04601	SlogP: 2.9653	Reactive groups: 0

Topological Properties
Globularity: 0.0520625	Sterimol/B1: 3.42766	Sterimol/B2: 3.618	Sterimol/B3: 3.62128
Sterimol/B4: 6.25078	Sterimol/L: 15.5102

Surface and Volume Properties
Accessible surface: 512.896	Positive charged surface: 290.371	Negative charged surface: 222.525	Volume: 260.5
Hydrophobic surface: 422.082	Hydrophilic surface: 90.814

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.