MMsINC Database Search


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MMsINC code: MMs00963216

Type: Neutral
Formula: C₂₀H₁₅FN₄

SMILES:

Fc1ccc(Nc2nnc(c3c2cccc3)Cc2cccnc2)cc1

InChI:

InChI=1/C20H15FN4/c21-15-7-9-16(10-8-15)23-20-18-6-2-1-5-17(18)19(24-25-20)12-14-4-3-11-22-13-14/h1-11,13H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.111 kcal/mol

Physical Properties
Molecular Weight: 330.366 g/mol	logS: -4.92171	SlogP: 4.49827	Reactive groups: 0

Topological Properties
Globularity: 0.0964614	Sterimol/B1: 2.89738	Sterimol/B2: 3.62293	Sterimol/B3: 4.13778
Sterimol/B4: 8.92012	Sterimol/L: 15.0547

Surface and Volume Properties
Accessible surface: 561.779	Positive charged surface: 321.26	Negative charged surface: 231.127	Volume: 309.375
Hydrophobic surface: 507.448	Hydrophilic surface: 54.331

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.