MMsINC Database Search


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MMsINC code: MMs02303437

Type: Ionized
Formula: C₁₅H₉N₂O₆-

SMILES:

O=C([O-])\C(=C\c1ccc([N+](=O)[O-])cc1)\c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C15H10N2O6/c18-15(19)14(11-3-7-13(8-4-11)17(22)23)9-10-1-5-12(6-2-10)16(20)21/h1-9H,(H,18,19)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0843 kcal/mol

Physical Properties
Molecular Weight: 313.245 g/mol	logS: -5.4785	SlogP: 1.7935	Reactive groups: 0

Topological Properties
Globularity: 0.227998	Sterimol/B1: 2.77918	Sterimol/B2: 4.71841	Sterimol/B3: 5.28226
Sterimol/B4: 6.62445	Sterimol/L: 12.3981

Surface and Volume Properties
Accessible surface: 500.762	Positive charged surface: 188.816	Negative charged surface: 311.946	Volume: 263.125
Hydrophobic surface: 252.247	Hydrophilic surface: 248.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02303436
NCID-ZINC01667261