MMsINC Database Search


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MMsINC code: MMs02487130

Type: Neutral
Formula: C₁₁H₁₅N₅S

SMILES:

S=C(N\N=C(/C(=N\Nc1ccccc1)/C)\C)N

InChI:

InChI=1/C11H15N5S/c1-8(9(2)14-16-11(12)17)13-15-10-6-4-3-5-7-10/h3-7,15H,1-2H3,(H3,12,16,17)/b13-8+,14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5549 kcal/mol

Physical Properties
Molecular Weight: 249.342 g/mol	logS: -3.06385	SlogP: 1.6835	Reactive groups: 0

Topological Properties
Globularity: 0.00671393	Sterimol/B1: 1.97335	Sterimol/B2: 2.51171	Sterimol/B3: 2.51197
Sterimol/B4: 6.04922	Sterimol/L: 17.0501

Surface and Volume Properties
Accessible surface: 501.47	Positive charged surface: 271.517	Negative charged surface: 229.954	Volume: 244.25
Hydrophobic surface: 316.273	Hydrophilic surface: 185.197

Pharmacophoric Properties
Hydrogen bond donors: 3	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.