MMsINC Database Search


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MMsINC code: MMs01235854

Type: Neutral
Formula: C₁₃H₁₅N₃OS

SMILES:

s1cc(nc1NC(=O)c1ncccc1)C(C)(C)C

InChI:

InChI=1/C13H15N3OS/c1-13(2,3)10-8-18-12(15-10)16-11(17)9-6-4-5-7-14-9/h4-8H,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0987 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -2.63972	SlogP: 3.0879	Reactive groups: 0

Topological Properties
Globularity: 0.0359398	Sterimol/B1: 2.21168	Sterimol/B2: 4.02212	Sterimol/B3: 4.487
Sterimol/B4: 4.89182	Sterimol/L: 15.6463

Surface and Volume Properties
Accessible surface: 489.586	Positive charged surface: 304.029	Negative charged surface: 185.556	Volume: 248.5
Hydrophobic surface: 357.151	Hydrophilic surface: 132.435

Pharmacophoric Properties
Hydrogen bond donors: 1	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.