MMsINC Database Search


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MMsINC code: MMs02358018

Type: Ionized
Formula: C₉H₈N₅O₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(Nc2nc(ncn2)N)cc1

InChI:

InChI=1/C9H9N5O3S/c10-8-11-5-12-9(14-8)13-6-1-3-7(4-2-6)18(15,16)17/h1-5H,(H,15,16,17)(H3,10,11,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.7396 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -3.11647	SlogP: 0.1015	Reactive groups: 0

Topological Properties
Globularity: 0.0090655	Sterimol/B1: 2.95992	Sterimol/B2: 3.1276	Sterimol/B3: 3.61437
Sterimol/B4: 4.88033	Sterimol/L: 15.1437

Surface and Volume Properties
Accessible surface: 446.843	Positive charged surface: 229.735	Negative charged surface: 217.108	Volume: 210.25
Hydrophobic surface: 156.333	Hydrophilic surface: 290.51

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

MMs02358017
NCID-ZINC01736637