MMsINC Database Search


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MMsINC code: MMs01611477

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1ccccc1CNC(=O)c1nc2c(nc1)cccc2

InChI:

InChI=1/C16H12FN3O/c17-12-6-2-1-5-11(12)9-19-16(21)15-10-18-13-7-3-4-8-14(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)=73.4577 kcal/mol

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

Topological Properties
Globularity: 0.0528142	Sterimol/B1: 2.41442	Sterimol/B2: 3.86481	Sterimol/B3: 5.03546
Sterimol/B4: 5.79868	Sterimol/L: 15.3059

Surface and Volume Properties
Accessible surface: 513.56	Positive charged surface: 291.793	Negative charged surface: 221.766	Volume: 259.75
Hydrophobic surface: 419.883	Hydrophilic surface: 93.677

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.