MMsINC Database Search


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MMsINC code: MMs03106839

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1ccc(Nc2nc(ncc2)-c2ccccc2OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3647 kcal/mol

Physical Properties
Molecular Weight: 295.317 g/mol	logS: -5.25034	SlogP: 4.0349	Reactive groups: 0

Topological Properties
Globularity: 0.0235417	Sterimol/B1: 2.67639	Sterimol/B2: 2.92167	Sterimol/B3: 4.80141
Sterimol/B4: 6.01092	Sterimol/L: 14.5758

Surface and Volume Properties
Accessible surface: 519.312	Positive charged surface: 330.903	Negative charged surface: 183.001	Volume: 277.5
Hydrophobic surface: 476.721	Hydrophilic surface: 42.591

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.