MMsINC Database Search


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MMsINC code: MMs00255351

Type: Neutral
Formula: C₉H₁₁N₃S

SMILES:

S=C(Nc1ncccc1)NCC=C

InChI:

InChI=1/C9H11N3S/c1-2-6-11-9(13)12-8-5-3-4-7-10-8/h2-5,7H,1,6H2,(H2,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.115 kcal/mol

Physical Properties
Molecular Weight: 193.274 g/mol	logS: -2.19418	SlogP: 1.554	Reactive groups: 0

Topological Properties
Globularity: 0.0177853	Sterimol/B1: 2.2276	Sterimol/B2: 3.15966	Sterimol/B3: 3.85067
Sterimol/B4: 4.02074	Sterimol/L: 14.4386

Surface and Volume Properties
Accessible surface: 409.726	Positive charged surface: 251.046	Negative charged surface: 158.68	Volume: 189
Hydrophobic surface: 246.534	Hydrophilic surface: 163.192

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.