MMsINC Database Search


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MMsINC code: MMs02162654

Type: Neutral
Formula: C₉H₈N₂OS

SMILES:

s1cc(nc1-c1cccnc1)CO

InChI:

InChI=1/C9H8N2OS/c12-5-8-6-13-9(11-8)7-2-1-3-10-4-7/h1-4,6,12H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7798 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -1.60597	SlogP: 1.9638	Reactive groups: 0

Topological Properties
Globularity: 0.0074983	Sterimol/B1: 2.37443	Sterimol/B2: 2.37567	Sterimol/B3: 3.65195
Sterimol/B4: 4.16391	Sterimol/L: 13.3041

Surface and Volume Properties
Accessible surface: 381.98	Positive charged surface: 248.353	Negative charged surface: 133.627	Volume: 177.75
Hydrophobic surface: 291.79	Hydrophilic surface: 90.19

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.