MMsINC Database Search


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MMsINC code: MMs02631667

Type: Neutral
Formula: C₁₂H₁₅N₃S

SMILES:

s1cc(nc1Nc1cccnc1)C(C)(C)C

InChI:

InChI=1/C12H15N3S/c1-12(2,3)10-8-16-11(15-10)14-9-5-4-6-13-7-9/h4-8H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.379 kcal/mol

Physical Properties
Molecular Weight: 233.339 g/mol	logS: -2.13713	SlogP: 3.5792	Reactive groups: 0

Topological Properties
Globularity: 0.0611557	Sterimol/B1: 2.38116	Sterimol/B2: 3.08912	Sterimol/B3: 4.26889
Sterimol/B4: 4.82851	Sterimol/L: 14.2164

Surface and Volume Properties
Accessible surface: 453.237	Positive charged surface: 298.259	Negative charged surface: 154.977	Volume: 230.375
Hydrophobic surface: 346.461	Hydrophilic surface: 106.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.