MMsINC Database Search


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MMsINC code: MMs02618206

Type: Neutral
Formula: C₈H₇N₃S

SMILES:

s1ccnc1Nc1ncccc1

InChI:

InChI=1/C8H7N3S/c1-2-4-9-7(3-1)11-8-10-5-6-12-8/h1-6H,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9081 kcal/mol

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -1.52969	SlogP: 2.2817	Reactive groups: 0

Topological Properties
Globularity: 0.000587259	Sterimol/B1: 2.09742	Sterimol/B2: 2.30322	Sterimol/B3: 3.27665
Sterimol/B4: 4.57485	Sterimol/L: 11.9446

Surface and Volume Properties
Accessible surface: 356.96	Positive charged surface: 223.037	Negative charged surface: 133.923	Volume: 160.5
Hydrophobic surface: 294.466	Hydrophilic surface: 62.494

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.