MMsINC Database Search


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MMsINC code: MMs02610954

Type: Neutral
Formula: C₂₁H₁₅FN₄

SMILES:

Fc1ccccc1-c1nc(nc(Nc2ccccc2)c1)-c1cccnc1

InChI:

InChI=1/C21H15FN4/c22-18-11-5-4-10-17(18)19-13-20(24-16-8-2-1-3-9-16)26-21(25-19)15-7-6-12-23-14-15/h1-14H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0739 kcal/mol

Physical Properties
Molecular Weight: 342.377 g/mol	logS: -6.337	SlogP: 5.0883	Reactive groups: 0

Topological Properties
Globularity: 0.0135529	Sterimol/B1: 2.66074	Sterimol/B2: 2.88893	Sterimol/B3: 3.70572
Sterimol/B4: 9.12439	Sterimol/L: 16.5281

Surface and Volume Properties
Accessible surface: 572.037	Positive charged surface: 329.404	Negative charged surface: 232.042	Volume: 325.125
Hydrophobic surface: 507.37	Hydrophilic surface: 64.667

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.