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MMsINC code: MMs02341109

Type: Ionized
Formula: C₁₇H₁₂N₂O₈-2

SMILES:

O=C([O-])C(C(C([N+](=O)[O-])c1ccccc1)c1cc([N+](=O)[O-])ccc1)
C(=O)[O-]

InChI:

InChI=1/C17H14N2O8/c20-16(21)14(17(22)23)13(11-7-4-8-12(9-11)18(24)25)15(19(26)27)10-5-2-1-3-6-10/h1-9,13-15H,(H,20,21)(H,22,23)/p-2/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3954 kcal/mol

Physical Properties
Molecular Weight: 372.289 g/mol	logS: -4.88237	SlogP: -0.0921	Reactive groups: 1

Topological Properties
Globularity: 0.288072	Sterimol/B1: 2.90424	Sterimol/B2: 4.18275	Sterimol/B3: 5.83421
Sterimol/B4: 7.99795	Sterimol/L: 13.6134

Surface and Volume Properties
Accessible surface: 537.698	Positive charged surface: 179.434	Negative charged surface: 358.264	Volume: 306.375
Hydrophobic surface: 254.324	Hydrophilic surface: 283.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs02341108
NCID-ZINC01715181