MMsINC Database Search


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MMsINC code: MMs01701578

Type: Ionized
Formula: C₁₅H₁₁N₂O₆-

SMILES:

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

InChI:

InChI=1/C15H12N2O6/c1-23-15(20)10-3-2-4-11(7-10)16-12-6-5-9(14(18)19)8-13(12)17(21)22/h2-8,16H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.426 kcal/mol

Physical Properties
Molecular Weight: 315.261 g/mol	logS: -4.40701	SlogP: 1.4885	Reactive groups: 0

Topological Properties
Globularity: 0.0532027	Sterimol/B1: 3.7883	Sterimol/B2: 3.83591	Sterimol/B3: 3.8743
Sterimol/B4: 4.49885	Sterimol/L: 17.5828

Surface and Volume Properties
Accessible surface: 524.796	Positive charged surface: 266.558	Negative charged surface: 258.238	Volume: 273.625
Hydrophobic surface: 315.516	Hydrophilic surface: 209.28

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:

MMs01701577
ENAMINE-ZINC06832001