MMsINC Database Search


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MMsINC code: MMs00134469

Type: Neutral
Formula: C₁₆H₁₉N₅OS

SMILES:

S(CCN1CCOCC1)c1nc2[nH]c3c(cc(cc3)C)c2nn1

InChI:

InChI=1/C16H19N5OS/c1-11-2-3-13-12(10-11)14-15(17-13)18-16(20-19-14)23-9-6-21-4-7-22-8-5-21/h2-3,10H,4-9H2,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6064 kcal/mol

Physical Properties
Molecular Weight: 329.428 g/mol	logS: -5.43687	SlogP: 2.23882	Reactive groups: 0

Topological Properties
Globularity: 0.0180803	Sterimol/B1: 2.18412	Sterimol/B2: 2.8541	Sterimol/B3: 3.52479
Sterimol/B4: 6.95307	Sterimol/L: 18.8448

Surface and Volume Properties
Accessible surface: 586.4	Positive charged surface: 399.42	Negative charged surface: 181.351	Volume: 307.125
Hydrophobic surface: 447.301	Hydrophilic surface: 139.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00134470
ASINEX-ZINC00422716