MMsINC Database Search


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MMsINC code: MMs03109447

Type: Neutral
Formula: C₁₇H₁₄FN₃

SMILES:

Fc1ccc(Nc2nc(ncc2)-c2ccccc2C)cc1

InChI:

InChI=1/C17H14FN3/c1-12-4-2-3-5-15(12)17-19-11-10-16(21-17)20-14-8-6-13(18)7-9-14/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)=65.8857 kcal/mol

Physical Properties
Molecular Weight: 279.318 g/mol	logS: -5.67388	SlogP: 4.33472	Reactive groups: 0

Topological Properties
Globularity: 0.124359	Sterimol/B1: 2.32135	Sterimol/B2: 4.11595	Sterimol/B3: 5.06116
Sterimol/B4: 7.06564	Sterimol/L: 13.2604

Surface and Volume Properties
Accessible surface: 500.792	Positive charged surface: 284.08	Negative charged surface: 213.647	Volume: 271.375
Hydrophobic surface: 464.66	Hydrophilic surface: 36.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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.