MMsINC Database Search


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MMsINC code: MMs02743326

Type: Ionized
Formula: C₉H₆N₃O₃S-

SMILES:

S(CC(=O)[O-])c1oc(nn1)-c1cccnc1

InChI:

InChI=1/C9H7N3O3S/c13-7(14)5-16-9-12-11-8(15-9)6-2-1-3-10-4-6/h1-4H,5H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3534 kcal/mol

Physical Properties
Molecular Weight: 236.231 g/mol	logS: -3.9732	SlogP: -0.0264	Reactive groups: 0

Topological Properties
Globularity: 0.0136064	Sterimol/B1: 2.86455	Sterimol/B2: 2.95028	Sterimol/B3: 2.95703
Sterimol/B4: 4.32155	Sterimol/L: 15.0125

Surface and Volume Properties
Accessible surface: 416.108	Positive charged surface: 204.274	Negative charged surface: 211.834	Volume: 195.5
Hydrophobic surface: 202.671	Hydrophilic surface: 213.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02743325
PUBCHEM-ZINC00925477