MMsINC Database Search


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MMsINC code: MMs01696551

Type: Neutral
Formula: C₁₈H₁₂FN₅S

SMILES:

s1c2c(ncnc2N\N=C\c2ccncc2)cc1-c1ccc(F)cc1

InChI:

InChI=1/C18H12FN5S/c19-14-3-1-13(2-4-14)16-9-15-17(25-16)18(22-11-21-15)24-23-10-12-5-7-20-8-6-12/h1-11H,(H,21,22,24)/b23-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1298 kcal/mol

Physical Properties
Molecular Weight: 349.393 g/mol	logS: -5.12228	SlogP: 4.3384	Reactive groups: 0

Topological Properties
Globularity: 2.40158e-07	Sterimol/B1: 2.17538	Sterimol/B2: 2.19462	Sterimol/B3: 3.08488
Sterimol/B4: 7.40998	Sterimol/L: 19.5936

Surface and Volume Properties
Accessible surface: 591.55	Positive charged surface: 353.565	Negative charged surface: 237.985	Volume: 313.5
Hydrophobic surface: 458.204	Hydrophilic surface: 133.346

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.