MMsINC Database Search


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MMsINC code: MMs00533380

Type: Neutral
Formula: C₁₂H₈N₄O₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H8N4O6/c17-12(8-2-1-3-9(6-8)15(18)19)14-13-7-10-4-5-11(22-10)16(20)21/h1-7H,(H,14,17)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.337 kcal/mol

Physical Properties
Molecular Weight: 304.218 g/mol	logS: -5.18144	SlogP: 1.8599	Reactive groups: 0

Topological Properties
Globularity: 9.03855e-08	Sterimol/B1: 2.09725	Sterimol/B2: 2.09796	Sterimol/B3: 2.53551
Sterimol/B4: 6.60526	Sterimol/L: 18.1927

Surface and Volume Properties
Accessible surface: 520.599	Positive charged surface: 199.345	Negative charged surface: 321.254	Volume: 245.25
Hydrophobic surface: 241.401	Hydrophilic surface: 279.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.