MMsINC Database Search


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MMsINC code: MMs00119150

Type: Neutral
Formula: C₁₁H₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C11H9N3O4S/c15-14(16)10-3-1-2-4-11(10)19(17,18)13-9-5-7-12-8-6-9/h1-8H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1032 kcal/mol

Physical Properties
Molecular Weight: 279.276 g/mol	logS: -2.57881	SlogP: 1.7906	Reactive groups: 0

Topological Properties
Globularity: 0.203341	Sterimol/B1: 3.11961	Sterimol/B2: 3.4551	Sterimol/B3: 4.72324
Sterimol/B4: 5.72231	Sterimol/L: 12.013

Surface and Volume Properties
Accessible surface: 424.863	Positive charged surface: 218.945	Negative charged surface: 205.918	Volume: 222.875
Hydrophobic surface: 276.704	Hydrophilic surface: 148.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.