MMsINC Database Search


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MMsINC code: MMs02446765

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O=C(Nc1cc(ccc1)\C=C/c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H14N2O3/c1-12(19)17-15-4-2-3-14(11-15)6-5-13-7-9-16(10-8-13)18(20)21/h2-11H,1H3,(H,17,19)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.24 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -5.25874	SlogP: 3.7236	Reactive groups: 0

Topological Properties
Globularity: 0.0950823	Sterimol/B1: 2.55977	Sterimol/B2: 4.64822	Sterimol/B3: 4.87426
Sterimol/B4: 5.42391	Sterimol/L: 15.2147

Surface and Volume Properties
Accessible surface: 500.533	Positive charged surface: 257.587	Negative charged surface: 242.946	Volume: 263.625
Hydrophobic surface: 367.118	Hydrophilic surface: 133.415

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.