MMsINC Database Search


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MMsINC code: MMs00161524

Type: Neutral
Formula: C₁₅H₁₃N₅OS

SMILES:

S(CC(=O)Nc1ncccc1)c1ncn(n1)-c1ccccc1

InChI:

InChI=1/C15H13N5OS/c21-14(18-13-8-4-5-9-16-13)10-22-15-17-11-20(19-15)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,16,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6015 kcal/mol

Physical Properties
Molecular Weight: 311.369 g/mol	logS: -4.37394	SlogP: 2.3931	Reactive groups: 0

Topological Properties
Globularity: 0.00174755	Sterimol/B1: 2.23379	Sterimol/B2: 2.51603	Sterimol/B3: 3.72516
Sterimol/B4: 4.19791	Sterimol/L: 20.3403

Surface and Volume Properties
Accessible surface: 562.885	Positive charged surface: 326.316	Negative charged surface: 236.569	Volume: 284.75
Hydrophobic surface: 431.967	Hydrophilic surface: 130.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.