MMsINC Database Search


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MMsINC code: MMs02427675

Type: Ionized
Formula: C₁₄H₁₁N₂O₅-

SMILES:

O(C)c1cc(Nc2ccc(cc2[N+](=O)[O-])C(=O)[O-])ccc1

InChI:

InChI=1/C14H12N2O5/c1-21-11-4-2-3-10(8-11)15-12-6-5-9(14(17)18)7-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9862 kcal/mol

Physical Properties
Molecular Weight: 287.251 g/mol	logS: -4.07566	SlogP: 1.7105	Reactive groups: 0

Topological Properties
Globularity: 0.0607838	Sterimol/B1: 3.7855	Sterimol/B2: 3.83717	Sterimol/B3: 3.91156
Sterimol/B4: 4.598	Sterimol/L: 16.3597

Surface and Volume Properties
Accessible surface: 493.301	Positive charged surface: 252.932	Negative charged surface: 240.37	Volume: 252
Hydrophobic surface: 315.016	Hydrophilic surface: 178.285

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:

MMs02427674
NCID-ZINC05011221