MMsINC Database Search


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MMsINC code: MMs02610898

Type: Neutral
Formula: C₁₇H₁₄FN₃

SMILES:

Fc1ccccc1-c1nc(nc(Nc2ccccc2)c1)C

InChI:

InChI=1/C17H14FN3/c1-12-19-16(14-9-5-6-10-15(14)18)11-17(20-12)21-13-7-3-2-4-8-13/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)=62.9701 kcal/mol

Physical Properties
Molecular Weight: 279.318 g/mol	logS: -4.90177	SlogP: 4.33472	Reactive groups: 0

Topological Properties
Globularity: 0.0207095	Sterimol/B1: 2.02697	Sterimol/B2: 2.34723	Sterimol/B3: 3.26428
Sterimol/B4: 7.53524	Sterimol/L: 16.4844

Surface and Volume Properties
Accessible surface: 510.156	Positive charged surface: 291.318	Negative charged surface: 213.372	Volume: 269.25
Hydrophobic surface: 459.889	Hydrophilic surface: 50.267

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.