MMsINC Database Search


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MMsINC code: MMs00020513

Type: Neutral
Formula: C₈H₁₁N₃S

SMILES:

S=C(Nc1ccccc1C)NN

InChI:

InChI=1/C8H11N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5159 kcal/mol

Physical Properties
Molecular Weight: 181.263 g/mol	logS: -2.70965	SlogP: 1.15512	Reactive groups: 0

Topological Properties
Globularity: 0.0601442	Sterimol/B1: 2.04248	Sterimol/B2: 2.84981	Sterimol/B3: 3.62757
Sterimol/B4: 6.58179	Sterimol/L: 11.626

Surface and Volume Properties
Accessible surface: 376.092	Positive charged surface: 212.733	Negative charged surface: 163.359	Volume: 171.5
Hydrophobic surface: 211.962	Hydrophilic surface: 164.13

Pharmacophoric Properties
Hydrogen bond donors: 3	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.