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MMsINC code: MMs02257204

Type: Tautomer
Formula: C₈H₁₁N₅S

SMILES:

S=C(Nc1ccccc1)NNC(N)=N

InChI:

InChI=1/C8H11N5S/c9-7(10)12-13-8(14)11-6-4-2-1-3-5-6/h1-5H,(H4,9,10,12)(H2,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7978 kcal/mol

Physical Properties
Molecular Weight: 209.277 g/mol	logS: -2.89572	SlogP: 0.37107	Reactive groups: 0

Topological Properties
Globularity: 0.0227405	Sterimol/B1: 2.60805	Sterimol/B2: 3.19117	Sterimol/B3: 3.64979
Sterimol/B4: 4.76748	Sterimol/L: 13.8156

Surface and Volume Properties
Accessible surface: 411.573	Positive charged surface: 236.147	Negative charged surface: 175.426	Volume: 190.5
Hydrophobic surface: 178.605	Hydrophilic surface: 232.968

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 2	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:

MMs02257203
NCID-ZINC01604834