MMsINC Database Search


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MMsINC code: MMs02238376

Type: Neutral
Formula: C₁₀H₁₄N₄OS

SMILES:

S=C1N=CNc2n(cnc12)CCCCCO

InChI:

InChI=1/C10H14N4OS/c15-5-3-1-2-4-14-7-13-8-9(14)11-6-12-10(8)16/h6-7,15H,1-5H2,(H,11,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9993 kcal/mol

Physical Properties
Molecular Weight: 238.315 g/mol	logS: -2.70619	SlogP: 1.4414	Reactive groups: 0

Topological Properties
Globularity: 0.0584946	Sterimol/B1: 2.54564	Sterimol/B2: 3.06919	Sterimol/B3: 3.85099
Sterimol/B4: 6.68147	Sterimol/L: 16.1602

Surface and Volume Properties
Accessible surface: 462.725	Positive charged surface: 318.912	Negative charged surface: 143.813	Volume: 223.125
Hydrophobic surface: 252.178	Hydrophilic surface: 210.547

Pharmacophoric Properties
Hydrogen bond donors: 2	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.