MMsINC Database Search


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MMsINC code: MMs02733913

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O(C)c1c2nc(ccc2ccc1)-c1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.553 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -5.20921	SlogP: 3.8186	Reactive groups: 0

Topological Properties
Globularity: 0.125053	Sterimol/B1: 2.52023	Sterimol/B2: 3.72901	Sterimol/B3: 5.24506
Sterimol/B4: 7.96568	Sterimol/L: 13.878

Surface and Volume Properties
Accessible surface: 495.036	Positive charged surface: 273.776	Negative charged surface: 214.847	Volume: 258.625
Hydrophobic surface: 411.895	Hydrophilic surface: 83.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.