MMsINC Database Search


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MMsINC code: MMs00434373

Type: Neutral
Formula: C₁₇H₁₄FN₃

SMILES:

Fc1ccccc1\C=N\Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C17H14FN3/c1-12-10-17(14-7-3-5-9-16(14)20-12)21-19-11-13-6-2-4-8-15(13)18/h2-11H,1H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6956 kcal/mol

Physical Properties
Molecular Weight: 279.318 g/mol	logS: -4.20382	SlogP: 4.12832	Reactive groups: 0

Topological Properties
Globularity: 0.00297571	Sterimol/B1: 1.969	Sterimol/B2: 2.09795	Sterimol/B3: 2.51189
Sterimol/B4: 8.5841	Sterimol/L: 16.2576

Surface and Volume Properties
Accessible surface: 523.104	Positive charged surface: 299.699	Negative charged surface: 217.812	Volume: 273.875
Hydrophobic surface: 472.435	Hydrophilic surface: 50.669

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.