MMsINC Database Search


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MMsINC code: MMs03085169

Type: Neutral
Formula: C₁₁H₉N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=Nc2cccnc2O)cc1

InChI:

InChI=1/C11H9N4O3S/c12-19(17,18)9-5-3-8(4-6-9)14-15-10-2-1-7-13-11(10)16/h1-7H,(H2-,12,13,14,16,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1897 kcal/mol

Physical Properties
Molecular Weight: 277.284 g/mol	logS: -2.21985	SlogP: 2.1742	Reactive groups: 0

Topological Properties
Globularity: 0.0174287	Sterimol/B1: 2.55957	Sterimol/B2: 3.06497	Sterimol/B3: 3.1058
Sterimol/B4: 5.52201	Sterimol/L: 15.9819

Surface and Volume Properties
Accessible surface: 482.709	Positive charged surface: 225.98	Negative charged surface: 256.728	Volume: 229.875
Hydrophobic surface: 303.394	Hydrophilic surface: 179.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.