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MMsINC code: MMs02349113

Type: Tautomer
Formula: C₉H₁₄N₅S+

SMILES:

S(CC[NH+](C)C)c1ncnc2[nH]cnc12

InChI:

InChI=1/C9H13N5S/c1-14(2)3-4-15-9-7-8(11-5-10-7)12-6-13-9/h5-6H,3-4H2,1-2H3,(H,10,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.065 kcal/mol

Physical Properties
Molecular Weight: 224.312 g/mol	logS: -2.6781	SlogP: -0.4105	Reactive groups: 0

Topological Properties
Globularity: 0.0322768	Sterimol/B1: 2.45155	Sterimol/B2: 3.55409	Sterimol/B3: 3.57745
Sterimol/B4: 4.86718	Sterimol/L: 14.4874

Surface and Volume Properties
Accessible surface: 450.902	Positive charged surface: 377.798	Negative charged surface: 73.1044	Volume: 213.625
Hydrophobic surface: 243.739	Hydrophilic surface: 207.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02349112
NCID-ZINC01725273