MMsINC Database Search


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MMsINC code: MMs02191161

Type: Ionized
Formula: C₁₃H₈NO₄-

SMILES:

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

InChI:

InChI=1/C13H9NO4/c15-13(16)11-7-2-1-5-9(11)10-6-3-4-8-12(10)14(17)18/h1-8H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7324 kcal/mol

Physical Properties
Molecular Weight: 242.21 g/mol	logS: -4.83134	SlogP: 1.6253	Reactive groups: 0

Topological Properties
Globularity: 0.261013	Sterimol/B1: 2.28204	Sterimol/B2: 3.62086	Sterimol/B3: 5.08685
Sterimol/B4: 5.54661	Sterimol/L: 12.2406

Surface and Volume Properties
Accessible surface: 420.889	Positive charged surface: 178.642	Negative charged surface: 241.96	Volume: 212.125
Hydrophobic surface: 284.911	Hydrophilic surface: 135.978

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

MMs02191160
NANOSIN-ZINC00240967