MMsINC Database Search


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MMsINC code: MMs01279206

Type: Neutral
Formula: C₁₂H₁₇N₃S

SMILES:

s1cc(nc1N)-c1cc(n(CCC)c1C)C

InChI:

InChI=1/C12H17N3S/c1-4-5-15-8(2)6-10(9(15)3)11-7-16-12(13)14-11/h6-7H,4-5H2,1-3H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1982 kcal/mol

Physical Properties
Molecular Weight: 235.355 g/mol	logS: -2.4653	SlogP: 3.48704	Reactive groups: 0

Topological Properties
Globularity: 0.0447548	Sterimol/B1: 2.35503	Sterimol/B2: 2.43427	Sterimol/B3: 3.17175
Sterimol/B4: 6.62319	Sterimol/L: 13.9298

Surface and Volume Properties
Accessible surface: 465.067	Positive charged surface: 287.705	Negative charged surface: 171.798	Volume: 235.375
Hydrophobic surface: 343.629	Hydrophilic surface: 121.438

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