MMsINC Database Search


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MMsINC code: MMs02304778

Type: Neutral
Formula: C₁₃H₉N₃OS

SMILES:

S1\C(=C/c2c3c(ncc2)cccc3)\C(=O)N=C1N

InChI:

InChI=1/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-5-6-15-10-4-2-1-3-9(8)10/h1-7H,(H2,14,16,17)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8561 kcal/mol

Physical Properties
Molecular Weight: 255.301 g/mol	logS: -3.87996	SlogP: 2.1638	Reactive groups: 0

Topological Properties
Globularity: 0.0127065	Sterimol/B1: 2.22443	Sterimol/B2: 2.80374	Sterimol/B3: 3.16176
Sterimol/B4: 6.48192	Sterimol/L: 14.7329

Surface and Volume Properties
Accessible surface: 441.57	Positive charged surface: 244.92	Negative charged surface: 192.138	Volume: 225.75
Hydrophobic surface: 242.973	Hydrophilic surface: 198.597

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.