MMsINC Database Search


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MMsINC code: MMs03474786

Type: Neutral
Formula: C₁₆H₂₃N₅S

SMILES:

S(Cc1ncccc1)c1nnc(n1CC1N(CCC1)CC)C

InChI:

InChI=1/C16H23N5S/c1-3-20-10-6-8-15(20)11-21-13(2)18-19-16(21)22-12-14-7-4-5-9-17-14/h4-5,7,9,15H,3,6,8,10-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1757 kcal/mol

Physical Properties
Molecular Weight: 317.461 g/mol	logS: -2.93298	SlogP: 3.29092	Reactive groups: 0

Topological Properties
Globularity: 0.117715	Sterimol/B1: 2.2337	Sterimol/B2: 2.53742	Sterimol/B3: 5.67602
Sterimol/B4: 8.83189	Sterimol/L: 15.0115

Surface and Volume Properties
Accessible surface: 579.783	Positive charged surface: 399.839	Negative charged surface: 179.944	Volume: 314
Hydrophobic surface: 469.538	Hydrophilic surface: 110.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03474787
PUBCHEM-ZINC05979400