MMsINC Database Search


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MMsINC code: MMs02200487

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)\C=C\C=N\c1cc(ccc1)C

InChI:

InChI=1/C16H14N2O2/c1-13-4-2-6-15(12-13)17-11-3-5-14-7-9-16(10-8-14)18(19)20/h2-12H,1H3/b5-3+,17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0787 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -5.07959	SlogP: 4.31892	Reactive groups: 0

Topological Properties
Globularity: 0.0177593	Sterimol/B1: 2.50327	Sterimol/B2: 2.56661	Sterimol/B3: 3.53645
Sterimol/B4: 5.62246	Sterimol/L: 18.5228

Surface and Volume Properties
Accessible surface: 527.874	Positive charged surface: 253.141	Negative charged surface: 274.733	Volume: 262.75
Hydrophobic surface: 423.346	Hydrophilic surface: 104.528

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.