MMsINC Database Search


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MMsINC code: MMs02753504

Type: Neutral
Formula: C₁₁H₁₅N₃OS

SMILES:

S=C(Nc1ncccc1)NC(=O)CC(C)C

InChI:

InChI=1/C11H15N3OS/c1-8(2)7-10(15)14-11(16)13-9-5-3-4-6-12-9/h3-6,8H,7H2,1-2H3,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2532 kcal/mol

Physical Properties
Molecular Weight: 237.327 g/mol	logS: -3.34315	SlogP: 1.9407	Reactive groups: 0

Topological Properties
Globularity: 0.0232528	Sterimol/B1: 2.31514	Sterimol/B2: 3.2627	Sterimol/B3: 3.67892
Sterimol/B4: 4.52653	Sterimol/L: 15.6221

Surface and Volume Properties
Accessible surface: 462.932	Positive charged surface: 309.287	Negative charged surface: 153.645	Volume: 228
Hydrophobic surface: 304.903	Hydrophilic surface: 158.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.