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MMsINC code: MMs02256206

Type: Tautomer
Formula: C₇H₉N₅S

SMILES:

S=C1NC(=Nc2[nH]cnc12)NCC

InChI:

InChI=1/C7H9N5S/c1-2-8-7-11-5-4(6(13)12-7)9-3-10-5/h3H,2H2,1H3,(H3,8,9,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.37941 kcal/mol

Physical Properties
Molecular Weight: 195.25 g/mol	logS: -2.68156	SlogP: 0.2854	Reactive groups: 0

Topological Properties
Globularity: 0.0181492	Sterimol/B1: 2.37702	Sterimol/B2: 2.37884	Sterimol/B3: 3.46829
Sterimol/B4: 6.04511	Sterimol/L: 12.1927

Surface and Volume Properties
Accessible surface: 385.65	Positive charged surface: 253.539	Negative charged surface: 132.111	Volume: 172
Hydrophobic surface: 179.23	Hydrophilic surface: 206.42

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs02256205
NCID-ZINC01603551