MMsINC Database Search


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MMsINC code: MMs02597155

Type: Neutral
Formula: C₁₃H₁₄N₄S

SMILES:

S\C(=N\N=C/c1c2c([nH]c1)cccc2)\NCC=C

InChI:

InChI=1/C13H14N4S/c1-2-7-14-13(18)17-16-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8-9,15H,1,7H2,(H2,14,17,18)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6133 kcal/mol

Physical Properties
Molecular Weight: 258.349 g/mol	logS: -3.69557	SlogP: 2.5632	Reactive groups: 0

Topological Properties
Globularity: 0.0160305	Sterimol/B1: 2.27177	Sterimol/B2: 2.91066	Sterimol/B3: 3.3041
Sterimol/B4: 6.39156	Sterimol/L: 16.2177

Surface and Volume Properties
Accessible surface: 509.72	Positive charged surface: 285.231	Negative charged surface: 218.724	Volume: 249.75
Hydrophobic surface: 295.086	Hydrophilic surface: 214.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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.