MMsINC Database Search


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MMsINC code: MMs01895353

Type: Neutral
Formula: C₂₀H₁₄FN₅

SMILES:

Fc1ccccc1\C=N\Nc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C20H14FN5/c21-17-9-3-1-6-14(17)13-23-26-20-16-8-2-4-10-18(16)24-19(25-20)15-7-5-11-22-12-15/h1-13H,(H,24,25,26)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1456 kcal/mol

Physical Properties
Molecular Weight: 343.365 g/mol	logS: -5.79021	SlogP: 4.2769	Reactive groups: 0

Topological Properties
Globularity: 2.85855e-07	Sterimol/B1: 2.09732	Sterimol/B2: 2.10239	Sterimol/B3: 5.41809
Sterimol/B4: 8.62625	Sterimol/L: 15.7612

Surface and Volume Properties
Accessible surface: 589.454	Positive charged surface: 351.575	Negative charged surface: 226.807	Volume: 321.875
Hydrophobic surface: 502.736	Hydrophilic surface: 86.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.