MMsINC Database Search


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MMsINC code: MMs02374966

Type: Neutral
Formula: C₁₈H₁₃N₅S

SMILES:

S=C1NC(=Nc2nc(c(nc12)-c1ccccc1)-c1ccccc1)N

InChI:

InChI=1/C18H13N5S/c19-18-22-16-15(17(24)23-18)20-13(11-7-3-1-4-8-11)14(21-16)12-9-5-2-6-10-12/h1-10H,(H3,19,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6439 kcal/mol

Physical Properties
Molecular Weight: 331.403 g/mol	logS: -6.1302	SlogP: 3.0355	Reactive groups: 0

Topological Properties
Globularity: 0.0500652	Sterimol/B1: 2.78685	Sterimol/B2: 2.95502	Sterimol/B3: 3.59174
Sterimol/B4: 8.45944	Sterimol/L: 14.2373

Surface and Volume Properties
Accessible surface: 545.798	Positive charged surface: 301.9	Negative charged surface: 239.401	Volume: 302.875
Hydrophobic surface: 313.97	Hydrophilic surface: 231.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.