MMsINC Database Search


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MMsINC code: MMs00072371

Type: Neutral
Formula: C₁₆H₁₂N₄OS

SMILES:

s1ccnc1NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C16H12N4OS/c1-9-14-11(10-4-2-3-5-12(10)19-14)8-13(18-9)15(21)20-16-17-6-7-22-16/h2-8,19H,1H3,(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9625 kcal/mol

Physical Properties
Molecular Weight: 308.365 g/mol	logS: -4.17099	SlogP: 3.73332	Reactive groups: 0

Topological Properties
Globularity: 0.00276665	Sterimol/B1: 1.969	Sterimol/B2: 2.17902	Sterimol/B3: 2.51207
Sterimol/B4: 8.23457	Sterimol/L: 17.4205

Surface and Volume Properties
Accessible surface: 535.21	Positive charged surface: 290.797	Negative charged surface: 232.445	Volume: 275.25
Hydrophobic surface: 432.417	Hydrophilic surface: 102.793

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.