MMsINC Database Search


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MMsINC code: MMs02213735

Type: Neutral
Formula: C₁₁H₉N₃S

SMILES:

S=C(Nc1ncccc1)c1ncccc1

InChI:

InChI=1/C11H9N3S/c15-11(9-5-1-3-7-12-9)14-10-6-2-4-8-13-10/h1-8H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6427 kcal/mol

Physical Properties
Molecular Weight: 215.28 g/mol	logS: -2.53773	SlogP: 2.2642	Reactive groups: 0

Topological Properties
Globularity: 0.000473375	Sterimol/B1: 2.19309	Sterimol/B2: 2.47291	Sterimol/B3: 3.53393
Sterimol/B4: 4.8414	Sterimol/L: 14.0789

Surface and Volume Properties
Accessible surface: 414.009	Positive charged surface: 248.38	Negative charged surface: 165.628	Volume: 201.125
Hydrophobic surface: 321.96	Hydrophilic surface: 92.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.