MMsINC Database Search


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MMsINC code: MMs02614079

Type: Neutral
Formula: C₁₁H₁₃N₃OS

SMILES:

s1cccc1-c1cnc(nc1)NCCCO

InChI:

InChI=1/C11H13N3OS/c15-5-2-4-12-11-13-7-9(8-14-11)10-3-1-6-16-10/h1,3,6-8,15H,2,4-5H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5032 kcal/mol

Physical Properties
Molecular Weight: 235.311 g/mol	logS: -2.7341	SlogP: 1.9994	Reactive groups: 0

Topological Properties
Globularity: 0.00948323	Sterimol/B1: 2.37495	Sterimol/B2: 2.3756	Sterimol/B3: 2.43241
Sterimol/B4: 5.06611	Sterimol/L: 17.1847

Surface and Volume Properties
Accessible surface: 467.369	Positive charged surface: 313.315	Negative charged surface: 154.054	Volume: 220.375
Hydrophobic surface: 356.017	Hydrophilic surface: 111.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.