MMsINC Database Search


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MMsINC code: MMs00626545

Type: Ionized
Formula: C₁₆H₁₃N₂O₅-

SMILES:

O=C([O-])c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1C

InChI:

InChI=1/C16H14N2O5/c1-10-13(16(20)21)3-2-4-14(10)17-15(19)9-11-5-7-12(8-6-11)18(22)23/h2-8H,9H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.673 kcal/mol

Physical Properties
Molecular Weight: 313.289 g/mol	logS: -4.59689	SlogP: 1.44789	Reactive groups: 0

Topological Properties
Globularity: 0.117568	Sterimol/B1: 2.52177	Sterimol/B2: 3.42318	Sterimol/B3: 4.9569
Sterimol/B4: 6.47453	Sterimol/L: 15.0346

Surface and Volume Properties
Accessible surface: 533.186	Positive charged surface: 237.124	Negative charged surface: 296.063	Volume: 278.625
Hydrophobic surface: 339.731	Hydrophilic surface: 193.455

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

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Parent related molecule:

MMs00626544
CHEMBRIDGE-ZINC00470234