MMsINC Database Search


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MMsINC code: MMs01744623

Type: Neutral
Formula: C₁₅H₁₃N₅S

SMILES:

Sc1nnc(n1\N=C\c1cccnc1)-c1cc(ccc1)C

InChI:

InChI=1/C15H13N5S/c1-11-4-2-6-13(8-11)14-18-19-15(21)20(14)17-10-12-5-3-7-16-9-12/h2-10H,1H3,(H,19,21)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.333 kcal/mol

Physical Properties
Molecular Weight: 295.37 g/mol	logS: -5.40569	SlogP: 2.81942	Reactive groups: 0

Topological Properties
Globularity: 0.063575	Sterimol/B1: 3.37403	Sterimol/B2: 3.39342	Sterimol/B3: 3.73532
Sterimol/B4: 7.88785	Sterimol/L: 14.4684

Surface and Volume Properties
Accessible surface: 531.708	Positive charged surface: 295.71	Negative charged surface: 235.997	Volume: 278.25
Hydrophobic surface: 406.259	Hydrophilic surface: 125.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.