MMsINC Database Search


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MMsINC code: MMs01735515

Type: Neutral
Formula: C₁₃H₈N₆S

SMILES:

S1c2n(N=C1c1ncccc1)c(nn2)-c1ccncc1

InChI:

InChI=1/C13H8N6S/c1-2-6-15-10(3-1)12-18-19-11(16-17-13(19)20-12)9-4-7-14-8-5-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0782 kcal/mol

Physical Properties
Molecular Weight: 280.315 g/mol	logS: -3.73786	SlogP: 2.0507	Reactive groups: 0

Topological Properties
Globularity: 0.00371125	Sterimol/B1: 2.25026	Sterimol/B2: 2.51944	Sterimol/B3: 3.05468
Sterimol/B4: 6.87406	Sterimol/L: 15.2787

Surface and Volume Properties
Accessible surface: 471.997	Positive charged surface: 269.664	Negative charged surface: 202.332	Volume: 244.375
Hydrophobic surface: 364.742	Hydrophilic surface: 107.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.