MMsINC Database Search


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MMsINC code: MMs02121718

Type: Neutral
Formula: C₁₃H₁₁N₃S

SMILES:

s1cccc1-c1nc(nc(c1)C)-n1cccc1

InChI:

InChI=1/C13H11N3S/c1-10-9-11(12-5-4-8-17-12)15-13(14-10)16-6-2-3-7-16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2752 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -3.38169	SlogP: 3.30422	Reactive groups: 0

Topological Properties
Globularity: 0.00614923	Sterimol/B1: 1.969	Sterimol/B2: 2.17895	Sterimol/B3: 2.51214
Sterimol/B4: 8.73598	Sterimol/L: 14.4174

Surface and Volume Properties
Accessible surface: 463.015	Positive charged surface: 222.627	Negative charged surface: 240.388	Volume: 231
Hydrophobic surface: 395.665	Hydrophilic surface: 67.35

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.