MMsINC Database Search


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MMsINC code: MMs00605542

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=Cc1c2c(n(c1)Cc1ccccc1[N+](=O)[O-])cccc2

InChI:

InChI=1/C16H12N2O3/c19-11-13-10-17(16-8-4-2-6-14(13)16)9-12-5-1-3-7-15(12)18(20)21/h1-8,10-11H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4498 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.13303	SlogP: 3.6767	Reactive groups: 1

Topological Properties
Globularity: 0.215427	Sterimol/B1: 2.49275	Sterimol/B2: 5.20668	Sterimol/B3: 5.48494
Sterimol/B4: 6.7175	Sterimol/L: 12.645

Surface and Volume Properties
Accessible surface: 484.504	Positive charged surface: 232.305	Negative charged surface: 248.312	Volume: 256.375
Hydrophobic surface: 332.636	Hydrophilic surface: 151.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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.