MMsINC Database Search


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MMsINC code: MMs02092917

Type: Neutral
Formula: C₉H₈N₂OS

SMILES:

s1c(nc(O)c1C)-c1ccncc1

InChI:

InChI=1/C9H8N2OS/c1-6-8(12)11-9(13-6)7-2-4-10-5-3-7/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5605 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -1.94473	SlogP: 2.21912	Reactive groups: 0

Topological Properties
Globularity: 0.0112288	Sterimol/B1: 2.26268	Sterimol/B2: 2.51019	Sterimol/B3: 2.84497
Sterimol/B4: 4.55351	Sterimol/L: 12.0866

Surface and Volume Properties
Accessible surface: 377.317	Positive charged surface: 238.005	Negative charged surface: 139.312	Volume: 173.375
Hydrophobic surface: 282.731	Hydrophilic surface: 94.586

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.