MMsINC Database Search


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MMsINC code: MMs00560035

Type: Ionized
Formula: C₁₄H₉N₂O₆-

SMILES:

Oc1c(cccc1NC(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C14H10N2O6/c17-12-9(14(19)20)5-3-6-10(12)15-13(18)8-4-1-2-7-11(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)=44.7157 kcal/mol

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

Topological Properties
Globularity: 0.0902793	Sterimol/B1: 2.57474	Sterimol/B2: 3.10584	Sterimol/B3: 4.91224
Sterimol/B4: 5.92766	Sterimol/L: 14.8578

Surface and Volume Properties
Accessible surface: 487.659	Positive charged surface: 197.655	Negative charged surface: 290.003	Volume: 249
Hydrophobic surface: 276.197	Hydrophilic surface: 211.462

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:

MMs00560034
CHEMBLOCK-ZINC04593530