MMsINC Database Search


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MMsINC code: MMs01666647

Type: Neutral
Formula: C₁₃H₁₀FN₃S

SMILES:

s1c2ncnc(Nc3cc(F)c(cc3)C)c2cc1

InChI:

InChI=1/C13H10FN3S/c1-8-2-3-9(6-11(8)14)17-12-10-4-5-18-13(10)16-7-15-12/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)=50.9353 kcal/mol

Physical Properties
Molecular Weight: 259.308 g/mol	logS: -4.9397	SlogP: 3.88242	Reactive groups: 0

Topological Properties
Globularity: 0.0279725	Sterimol/B1: 2.62452	Sterimol/B2: 2.78441	Sterimol/B3: 4.10181
Sterimol/B4: 4.70912	Sterimol/L: 14.5442

Surface and Volume Properties
Accessible surface: 455.384	Positive charged surface: 233.948	Negative charged surface: 215.877	Volume: 229.75
Hydrophobic surface: 375.763	Hydrophilic surface: 79.621

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.