MMsINC Database Search


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MMsINC code: MMs02316374

Type: Neutral
Formula: C₈H₁₁N₃OS

SMILES:

S(C)c1nc(N2CC2)c(cn1)CO

InChI:

InChI=1/C8H11N3OS/c1-13-8-9-4-6(5-12)7(10-8)11-2-3-11/h4,12H,2-3,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.191 kcal/mol

Physical Properties
Molecular Weight: 197.262 g/mol	logS: -2.06941	SlogP: 0.7772	Reactive groups: 1

Topological Properties
Globularity: 0.0637324	Sterimol/B1: 2.6898	Sterimol/B2: 3.01304	Sterimol/B3: 4.13345
Sterimol/B4: 5.48567	Sterimol/L: 11.5926

Surface and Volume Properties
Accessible surface: 402.256	Positive charged surface: 260.647	Negative charged surface: 141.61	Volume: 183
Hydrophobic surface: 275.101	Hydrophilic surface: 127.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.