MMsINC Database Search


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MMsINC code: MMs02163402

Type: Tautomer
Formula: C₁₈H₁₇N₅S

SMILES:

s1cc(c2c1ncnc2NCCCn1ccnc1)-c1ccccc1

InChI:

InChI=1/C18H17N5S/c1-2-5-14(6-3-1)15-11-24-18-16(15)17(21-12-22-18)20-7-4-9-23-10-8-19-13-23/h1-3,5-6,8,10-13H,4,7,9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5426 kcal/mol

Physical Properties
Molecular Weight: 335.435 g/mol	logS: -5.58111	SlogP: 4.3234	Reactive groups: 0

Topological Properties
Globularity: 0.0788715	Sterimol/B1: 2.37005	Sterimol/B2: 3.41727	Sterimol/B3: 3.79977
Sterimol/B4: 9.4935	Sterimol/L: 15.9049

Surface and Volume Properties
Accessible surface: 577.647	Positive charged surface: 376.943	Negative charged surface: 196.243	Volume: 320
Hydrophobic surface: 462.504	Hydrophilic surface: 115.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02163401
MAYBRIDGE-ZINC04299607