MMsINC Database Search


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MMsINC code: MMs02146782

Type: Neutral
Formula: C₉H₅N₃S

SMILES:

s1cc(nc1-c1cccnc1)C#N

InChI:

InChI=1/C9H5N3S/c10-4-8-6-13-9(12-8)7-2-1-3-11-5-7/h1-3,5-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4843 kcal/mol

Physical Properties
Molecular Weight: 187.226 g/mol	logS: -2.18588	SlogP: 2.07678	Reactive groups: 0

Topological Properties
Globularity: 4.85004e-07	Sterimol/B1: 2.17924	Sterimol/B2: 2.19076	Sterimol/B3: 3.36258
Sterimol/B4: 4.33575	Sterimol/L: 12.8244

Surface and Volume Properties
Accessible surface: 367.838	Positive charged surface: 200.413	Negative charged surface: 167.424	Volume: 171.125
Hydrophobic surface: 244.095	Hydrophilic surface: 123.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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.