MMsINC Database Search


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MMsINC code: MMs02650707

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

O=C(Nc1ccc(cc1C(=O)[O-])C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H12N2O5/c1-9-2-7-13(12(8-9)15(19)20)16-14(18)10-3-5-11(6-4-10)17(21)22/h2-8H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5635 kcal/mol

Physical Properties
Molecular Weight: 299.262 g/mol	logS: -4.84887	SlogP: 1.51902	Reactive groups: 0

Topological Properties
Globularity: 0.0232789	Sterimol/B1: 2.85198	Sterimol/B2: 2.94427	Sterimol/B3: 3.99779
Sterimol/B4: 5.26165	Sterimol/L: 16.4806

Surface and Volume Properties
Accessible surface: 508.09	Positive charged surface: 220.529	Negative charged surface: 287.561	Volume: 259.75
Hydrophobic surface: 319.091	Hydrophilic surface: 188.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02650706
PUBCHEM-ZINC00289545