MMsINC Database Search


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MMsINC code: MMs02897642

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O(c1c2nc(ccc2ccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12N2O3/c1-11-5-6-12-3-2-4-15(16(12)17-11)21-14-9-7-13(8-10-14)18(19)20/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7226 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.85975	SlogP: 4.24372	Reactive groups: 0

Topological Properties
Globularity: 0.0630927	Sterimol/B1: 2.19655	Sterimol/B2: 3.6254	Sterimol/B3: 3.62805
Sterimol/B4: 7.55819	Sterimol/L: 15.4552

Surface and Volume Properties
Accessible surface: 501.126	Positive charged surface: 249.368	Negative charged surface: 246.356	Volume: 255.875
Hydrophobic surface: 404.056	Hydrophilic surface: 97.07

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.