MMsINC Database Search


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MMsINC code: MMs00020481

Type: Neutral
Formula: C₁₂H₉NO₃

SMILES:

Oc1ccc(cc1[N+](=O)[O-])-c1ccccc1

InChI:

InChI=1/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7948 kcal/mol

Physical Properties
Molecular Weight: 215.208 g/mol	logS: -4.23954	SlogP: 2.9674	Reactive groups: 0

Topological Properties
Globularity: 0.00306822	Sterimol/B1: 2.097	Sterimol/B2: 2.2402	Sterimol/B3: 4.43254
Sterimol/B4: 4.54133	Sterimol/L: 12.9139

Surface and Volume Properties
Accessible surface: 406.364	Positive charged surface: 169.028	Negative charged surface: 226.265	Volume: 194.625
Hydrophobic surface: 285.89	Hydrophilic surface: 120.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.