MMsINC Database Search


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MMsINC code: MMs00634697

Type: Neutral
Formula: C₉H₈FN₃S

SMILES:

S=C1NN=C(N1C)c1ccc(F)cc1

InChI:

InChI=1/C9H8FN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8569 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.35745	SlogP: 1.3072	Reactive groups: 0

Topological Properties
Globularity: 0.0184702	Sterimol/B1: 1.99817	Sterimol/B2: 2.19422	Sterimol/B3: 2.5594
Sterimol/B4: 5.60838	Sterimol/L: 13.0623

Surface and Volume Properties
Accessible surface: 377.076	Positive charged surface: 184.601	Negative charged surface: 192.475	Volume: 179.125
Hydrophobic surface: 235.273	Hydrophilic surface: 141.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.