MMsINC Database Search


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MMsINC code: MMs02399345

Type: Neutral
Formula: C₁₀H₉N₃O₃S

SMILES:

S(CC(=O)Nc1ccc([N+](=O)[O-])cc1C)C#N

InChI:

InChI=1/C10H9N3O3S/c1-7-4-8(13(15)16)2-3-9(7)12-10(14)5-17-6-11/h2-4H,5H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5873 kcal/mol

Physical Properties
Molecular Weight: 251.266 g/mol	logS: -3.96288	SlogP: 2.056	Reactive groups: 0

Topological Properties
Globularity: 0.0165682	Sterimol/B1: 2.01997	Sterimol/B2: 2.64225	Sterimol/B3: 2.66554
Sterimol/B4: 6.66652	Sterimol/L: 16.1705

Surface and Volume Properties
Accessible surface: 452.953	Positive charged surface: 203.705	Negative charged surface: 249.248	Volume: 215.25
Hydrophobic surface: 212.273	Hydrophilic surface: 240.68

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.