MMsINC Database Search


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MMsINC code: MMs01662099

Type: Neutral
Formula: C₁₁H₇N₃S

SMILES:

S1CC(Nc2c1cccc2)=C(C#N)C#N

InChI:

InChI=1/C11H7N3S/c12-5-8(6-13)10-7-15-11-4-2-1-3-9(11)14-10/h1-4,14H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6221 kcal/mol

Physical Properties
Molecular Weight: 213.264 g/mol	logS: -3.68728	SlogP: 2.50547	Reactive groups: 0

Topological Properties
Globularity: 0.0579561	Sterimol/B1: 2.82933	Sterimol/B2: 3.1916	Sterimol/B3: 4.03223
Sterimol/B4: 5.3202	Sterimol/L: 12.6371

Surface and Volume Properties
Accessible surface: 403.513	Positive charged surface: 191.883	Negative charged surface: 211.63	Volume: 197
Hydrophobic surface: 202.514	Hydrophilic surface: 200.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.