MMsINC Database Search


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MMsINC code: MMs03169289

Type: Neutral
Formula: C₁₃H₁₂N₄S

SMILES:

S=C(N)c1ccc(cc1)\C=N\Nc1ncccc1

InChI:

InChI=1/C13H12N4S/c14-13(18)11-6-4-10(5-7-11)9-16-17-12-3-1-2-8-15-12/h1-9H,(H2,14,18)(H,15,17)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4975 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -3.36554	SlogP: 2.1618	Reactive groups: 0

Topological Properties
Globularity: 0.00456304	Sterimol/B1: 2.31734	Sterimol/B2: 3.35297	Sterimol/B3: 4.33647
Sterimol/B4: 4.44302	Sterimol/L: 17.1453

Surface and Volume Properties
Accessible surface: 501.319	Positive charged surface: 287.202	Negative charged surface: 214.116	Volume: 242.625
Hydrophobic surface: 310.544	Hydrophilic surface: 190.775

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.