MMsINC Database Search


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MMsINC code: MMs01085957

Type: Neutral
Formula: C₈H₁₁N₃S

SMILES:

S(CCc1ncccc1)C(N)=N

InChI:

InChI=1/C8H11N3S/c9-8(10)12-6-4-7-3-1-2-5-11-7/h1-3,5H,4,6H2,(H3,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.2607 kcal/mol

Physical Properties
Molecular Weight: 181.263 g/mol	logS: -1.84185	SlogP: 1.25074	Reactive groups: 0

Topological Properties
Globularity: 0.0483993	Sterimol/B1: 1.7397	Sterimol/B2: 1.9999	Sterimol/B3: 4.20478
Sterimol/B4: 5.48602	Sterimol/L: 13.2248

Surface and Volume Properties
Accessible surface: 392.112	Positive charged surface: 258.571	Negative charged surface: 133.542	Volume: 175.25
Hydrophobic surface: 232.55	Hydrophilic surface: 159.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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.