MMsINC Database Search


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MMsINC code: MMs00755593

Type: Neutral
Formula: C₈H₁₁N₃S

SMILES:

S(CCc1ccncc1)C(N)=N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.61201 kcal/mol

Physical Properties
Molecular Weight: 181.263 g/mol	logS: -1.68893	SlogP: 1.25074	Reactive groups: 0

Topological Properties
Globularity: 0.101065	Sterimol/B1: 1.307	Sterimol/B2: 3.60849	Sterimol/B3: 3.6368
Sterimol/B4: 5.52913	Sterimol/L: 12.7036

Surface and Volume Properties
Accessible surface: 389.639	Positive charged surface: 272.671	Negative charged surface: 116.968	Volume: 177.625
Hydrophobic surface: 219.285	Hydrophilic surface: 170.354

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.