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MMsINC code: MMs00458217

Type: Neutral
Formula: C₉H₁₅N₅S+2

SMILES:

S(CCCC[NH3+])c1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C9H13N5S/c10-3-1-2-4-15-9-7-8(12-5-11-7)13-6-14-9/h5-6H,1-4,10H2,(H,11,12,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.15839 kcal/mol

Physical Properties
Molecular Weight: 225.32 g/mol	logS: -2.85072	SlogP: -0.1138	Reactive groups: 0

Topological Properties
Globularity: 0.0158073	Sterimol/B1: 2.3668	Sterimol/B2: 2.3902	Sterimol/B3: 2.39553
Sterimol/B4: 6.22694	Sterimol/L: 15.6444

Surface and Volume Properties
Accessible surface: 457.191	Positive charged surface: 390.818	Negative charged surface: 66.3734	Volume: 215.5
Hydrophobic surface: 173.202	Hydrophilic surface: 283.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs00458218
AURORAFEINCHEMIE-ZINC03947360