MMsINC Database Search


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MMsINC code: MMs00286770

Type: Neutral
Formula: C₁₂H₈N₄O₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H8N4O6/c17-12(9-3-1-2-4-10(9)15(18)19)14-13-7-8-5-6-11(22-8)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)=134.234 kcal/mol

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

Topological Properties
Globularity: 0.0319566	Sterimol/B1: 2.4349	Sterimol/B2: 2.56869	Sterimol/B3: 3.6796
Sterimol/B4: 6.46041	Sterimol/L: 16.9733

Surface and Volume Properties
Accessible surface: 519.782	Positive charged surface: 215.709	Negative charged surface: 304.073	Volume: 243.5
Hydrophobic surface: 261.365	Hydrophilic surface: 258.417

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

MMs00286771
ASINEX-ZINC03141683