MMsINC Database Search


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MMsINC code: MMs00626065

Type: Neutral
Formula: C₁₅H₁₃N₅S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.908 kcal/mol

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

Topological Properties
Globularity: 0.10713	Sterimol/B1: 2.33061	Sterimol/B2: 4.87469	Sterimol/B3: 5.843
Sterimol/B4: 7.43337	Sterimol/L: 14.2914

Surface and Volume Properties
Accessible surface: 533.959	Positive charged surface: 288.446	Negative charged surface: 245.513	Volume: 278.25
Hydrophobic surface: 405.55	Hydrophilic surface: 128.409

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.