MMsINC Database Search


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MMsINC code: MMs00499894

Type: Neutral
Formula: C₁₂H₁₁N₃OS

SMILES:

S=C(Nc1cc(O)ccc1)Nc1cccnc1

InChI:

InChI=1/C12H11N3OS/c16-11-5-1-3-9(7-11)14-12(17)15-10-4-2-6-13-8-10/h1-8,16H,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.778 kcal/mol

Physical Properties
Molecular Weight: 245.306 g/mol	logS: -2.8486	SlogP: 2.5961	Reactive groups: 0

Topological Properties
Globularity: 0.0339618	Sterimol/B1: 2.52508	Sterimol/B2: 2.55722	Sterimol/B3: 3.14182
Sterimol/B4: 5.31035	Sterimol/L: 14.5695

Surface and Volume Properties
Accessible surface: 452.433	Positive charged surface: 280.009	Negative charged surface: 172.424	Volume: 221.75
Hydrophobic surface: 300.519	Hydrophilic surface: 151.914

Pharmacophoric Properties
Hydrogen bond donors: 3	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.