MMsINC Database Search


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MMsINC code: MMs03524917

Type: Neutral
Formula: C₁₂H₁₃N₅S

SMILES:

S\C(=N/N=C/c1ncc(c2c1cccc2N)C)\N

InChI:

InChI=1/C12H13N5S/c1-7-5-15-10(6-16-17-12(14)18)8-3-2-4-9(13)11(7)8/h2-6H,13H2,1H3,(H3,14,17,18)/b16-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.926 kcal/mol

Physical Properties
Molecular Weight: 259.337 g/mol	logS: -3.66944	SlogP: 1.70382	Reactive groups: 0

Topological Properties
Globularity: 0.00521936	Sterimol/B1: 2.19816	Sterimol/B2: 2.47721	Sterimol/B3: 2.50366
Sterimol/B4: 7.56189	Sterimol/L: 14.9379

Surface and Volume Properties
Accessible surface: 485.734	Positive charged surface: 302.287	Negative charged surface: 171.231	Volume: 240
Hydrophobic surface: 261.535	Hydrophilic surface: 224.199

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.