MMsINC Database Search


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MMsINC code: MMs00176471

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

s1cc(nc1Nc1ncc(cc1)C)-c1ncccc1

InChI:

InChI=1/C14H12N4S/c1-10-5-6-13(16-8-10)18-14-17-12(9-19-14)11-4-2-3-7-15-11/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.318 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -2.796	SlogP: 3.65212	Reactive groups: 0

Topological Properties
Globularity: 0.00296945	Sterimol/B1: 2.08191	Sterimol/B2: 2.49405	Sterimol/B3: 3.3752
Sterimol/B4: 4.91569	Sterimol/L: 17.2902

Surface and Volume Properties
Accessible surface: 507.427	Positive charged surface: 317.741	Negative charged surface: 189.685	Volume: 252.5
Hydrophobic surface: 440.168	Hydrophilic surface: 67.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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.