MMsINC Database Search


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MMsINC code: MMs02096484

Type: Neutral
Formula: C₁₇H₁₂FN₅S

SMILES:

s1cc(nc1-n1ncc(-c2ncccc2)c1N)-c1ccc(F)cc1

InChI:

InChI=1/C17H12FN5S/c18-12-6-4-11(5-7-12)15-10-24-17(22-15)23-16(19)13(9-21-23)14-3-1-2-8-20-14/h1-10H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.284 kcal/mol

Physical Properties
Molecular Weight: 337.382 g/mol	logS: -4.8695	SlogP: 3.7791	Reactive groups: 0

Topological Properties
Globularity: 4.69613e-07	Sterimol/B1: 2.18401	Sterimol/B2: 2.18599	Sterimol/B3: 3.15864
Sterimol/B4: 5.63293	Sterimol/L: 19.0312

Surface and Volume Properties
Accessible surface: 561.076	Positive charged surface: 292.145	Negative charged surface: 268.931	Volume: 300.625
Hydrophobic surface: 481.846	Hydrophilic surface: 79.23

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.