MMsINC Database Search


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MMsINC code: MMs03894050

Type: Neutral
Formula: C₁₃H₇N₃S

SMILES:

S=C=Nc1c2c(nccc2)c2ncccc2c1

InChI:

InChI=1/C13H7N3S/c17-8-16-11-7-9-3-1-5-14-12(9)13-10(11)4-2-6-15-13/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6655 kcal/mol

Physical Properties
Molecular Weight: 237.286 g/mol	logS: -3.74555	SlogP: 3.5173	Reactive groups: 1

Topological Properties
Globularity: 1.31674e-07	Sterimol/B1: 2.33276	Sterimol/B2: 2.33324	Sterimol/B3: 3.85146
Sterimol/B4: 8.24729	Sterimol/L: 12.0718

Surface and Volume Properties
Accessible surface: 425.387	Positive charged surface: 228.46	Negative charged surface: 185.855	Volume: 217.375
Hydrophobic surface: 280.856	Hydrophilic surface: 144.531

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.