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MMsINC code: MMs02129935

Type: Neutral
Formula: C₉H₁₅N₅S+2

SMILES:

S(C)c1ccccc1NC(=[NH2+])NC(=[NH2+])N

InChI:

InChI=1/C9H13N5S/c1-15-7-5-3-2-4-6(7)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-85.1691 kcal/mol

Physical Properties
Molecular Weight: 225.32 g/mol	logS: -3.13685	SlogP: -2.4011	Reactive groups: 0

Topological Properties
Globularity: 0.0551594	Sterimol/B1: 2.57116	Sterimol/B2: 2.96069	Sterimol/B3: 2.98487
Sterimol/B4: 7.57882	Sterimol/L: 12.946

Surface and Volume Properties
Accessible surface: 451.334	Positive charged surface: 313.548	Negative charged surface: 137.786	Volume: 218.25
Hydrophobic surface: 210.84	Hydrophilic surface: 240.494

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs02129937
MAYBRIDGE-ZINC00089328