MMsINC Database Search


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MMsINC code: MMs00858712

Type: Neutral
Formula: C₁₃H₁₀FN₃S

SMILES:

s1c2ncnc(Nc3ccc(F)cc3)c2cc1C

InChI:

InChI=1/C13H10FN3S/c1-8-6-11-12(15-7-16-13(11)18-8)17-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2542 kcal/mol

Physical Properties
Molecular Weight: 259.308 g/mol	logS: -5.09262	SlogP: 3.88242	Reactive groups: 0

Topological Properties
Globularity: 0.0263613	Sterimol/B1: 2.50963	Sterimol/B2: 2.69304	Sterimol/B3: 2.88633
Sterimol/B4: 6.48151	Sterimol/L: 14.8019

Surface and Volume Properties
Accessible surface: 463.02	Positive charged surface: 242.741	Negative charged surface: 214.467	Volume: 229.75
Hydrophobic surface: 382.68	Hydrophilic surface: 80.34

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.