MMsINC Database Search


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MMsINC code: MMs00433650

Type: Neutral
Formula: C₁₂H₈N₄O₆

SMILES:

OC(=O)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1744 kcal/mol

Physical Properties
Molecular Weight: 304.218 g/mol	logS: -3.60818	SlogP: 2.3398	Reactive groups: 0

Topological Properties
Globularity: 0.0201391	Sterimol/B1: 2.097	Sterimol/B2: 3.24314	Sterimol/B3: 3.91307
Sterimol/B4: 6.32067	Sterimol/L: 15.1296

Surface and Volume Properties
Accessible surface: 481.747	Positive charged surface: 209.424	Negative charged surface: 272.323	Volume: 238.125
Hydrophobic surface: 207.458	Hydrophilic surface: 274.289

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00433651
ASINEX-ZINC05005225