MMsINC Database Search


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MMsINC code: MMs02757485

Type: Neutral
Formula: C₁₇H₁₃FN₈

SMILES:

Fc1ccccc1-n1nc2c(c1C)c(nnc2-n1ncc(C#N)c1N)C

InChI:

InChI=1/C17H13FN8/c1-9-14-10(2)25(13-6-4-3-5-12(13)18)24-15(14)17(23-22-9)26-16(20)11(7-19)8-21-26/h3-6,8H,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.511 kcal/mol

Physical Properties
Molecular Weight: 348.345 g/mol	logS: -3.89015	SlogP: 2.21102	Reactive groups: 0

Topological Properties
Globularity: 0.0329752	Sterimol/B1: 2.26536	Sterimol/B2: 2.94172	Sterimol/B3: 3.27175
Sterimol/B4: 9.40376	Sterimol/L: 16.418

Surface and Volume Properties
Accessible surface: 571.567	Positive charged surface: 313.597	Negative charged surface: 252.846	Volume: 309.5
Hydrophobic surface: 382.43	Hydrophilic surface: 189.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.