MMsINC Database Search


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MMsINC code: MMs03083515

Type: Ionized
Formula: C₁₀H₉N₆O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1

InChI:

InChI=1/C10H9N6O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H4-,11,12,13,14,15,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.003 kcal/mol

Physical Properties
Molecular Weight: 309.286 g/mol	logS: -3.29269	SlogP: 0.6822	Reactive groups: 0

Topological Properties
Globularity: 0.0512994	Sterimol/B1: 2.83209	Sterimol/B2: 3.8225	Sterimol/B3: 3.85183
Sterimol/B4: 5.28275	Sterimol/L: 14.9722

Surface and Volume Properties
Accessible surface: 481.43	Positive charged surface: 224.055	Negative charged surface: 257.375	Volume: 239
Hydrophobic surface: 180.161	Hydrophilic surface: 301.269

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

MMs03083514
PUBCHEM-ZINC03892577