MMsINC Database Search


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MMsINC code: MMs00366244

Type: Neutral
Formula: C₁₄H₁₂N₂O₅

SMILES:

O(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C14H12N2O5/c1-9-3-5-12(7-10(9)2)21-14-6-4-11(15(17)18)8-13(14)16(19)20/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.352 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -5.69589	SlogP: 3.91214	Reactive groups: 0

Topological Properties
Globularity: 0.103228	Sterimol/B1: 2.92295	Sterimol/B2: 4.6216	Sterimol/B3: 4.68951
Sterimol/B4: 5.31865	Sterimol/L: 14.511

Surface and Volume Properties
Accessible surface: 487.557	Positive charged surface: 210.955	Negative charged surface: 276.602	Volume: 248.125
Hydrophobic surface: 326.759	Hydrophilic surface: 160.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.