MMsINC Database Search


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MMsINC code: MMs02121722

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1ccc(C)c1-c1nc(nc(c1)C)-n1cccc1

InChI:

InChI=1/C14H13N3S/c1-10-5-8-18-13(10)12-9-11(2)15-14(16-12)17-6-3-4-7-17/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4563 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -3.54216	SlogP: 3.61264	Reactive groups: 0

Topological Properties
Globularity: 0.0120102	Sterimol/B1: 2.51199	Sterimol/B2: 2.5169	Sterimol/B3: 2.94192
Sterimol/B4: 8.18531	Sterimol/L: 14.3138

Surface and Volume Properties
Accessible surface: 478.664	Positive charged surface: 243.499	Negative charged surface: 235.166	Volume: 250.25
Hydrophobic surface: 413.63	Hydrophilic surface: 65.034

Pharmacophoric Properties
Hydrogen bond donors: 0	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.