MMsINC Database Search


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MMsINC code: MMs00734009

Type: Ionized
Formula: C₁₄H₉N₂O₆-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C14H10N2O6/c17-10-4-5-12(11(7-10)14(19)20)15-13(18)8-2-1-3-9(6-8)16(21)22/h1-7,17H,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2323 kcal/mol

Physical Properties
Molecular Weight: 301.234 g/mol	logS: -4.013	SlogP: 0.9162	Reactive groups: 0

Topological Properties
Globularity: 0.045559	Sterimol/B1: 2.2102	Sterimol/B2: 3.43133	Sterimol/B3: 4.21367
Sterimol/B4: 5.57919	Sterimol/L: 15.7334

Surface and Volume Properties
Accessible surface: 483.108	Positive charged surface: 201.64	Negative charged surface: 281.468	Volume: 249.75
Hydrophobic surface: 249.081	Hydrophilic surface: 234.027

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00734008
CHEMBRIDGE-ZINC02881290