MMsINC Database Search


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MMsINC code: MMs02648237

Type: Ionized
Formula: C₁₂H₉N₂O₆-

SMILES:

O=C1N(CCCC(=O)[O-])C(=O)c2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C12H10N2O6/c15-10(16)2-1-5-13-11(17)8-4-3-7(14(19)20)6-9(8)12(13)18/h3-4,6H,1-2,5H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6374 kcal/mol

Physical Properties
Molecular Weight: 277.212 g/mol	logS: -3.06494	SlogP: -0.2791	Reactive groups: 0

Topological Properties
Globularity: 0.0537976	Sterimol/B1: 3.22461	Sterimol/B2: 3.49313	Sterimol/B3: 3.77458
Sterimol/B4: 5.12035	Sterimol/L: 16.2237

Surface and Volume Properties
Accessible surface: 468.429	Positive charged surface: 208.264	Negative charged surface: 260.165	Volume: 226.25
Hydrophobic surface: 209.305	Hydrophilic surface: 259.124

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

MMs02648236
PUBCHEM-ZINC00267562