MMsINC Database Search


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MMsINC code: MMs02633801

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O=[N+]([O-])\C=C\c1c2c(n(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C16H12N2O2/c19-18(20)11-10-13-12-17(14-6-2-1-3-7-14)16-9-5-4-8-15(13)16/h1-12H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8512 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.39949	SlogP: 3.8779	Reactive groups: 1

Topological Properties
Globularity: 0.0454225	Sterimol/B1: 3.00825	Sterimol/B2: 3.04349	Sterimol/B3: 4.10882
Sterimol/B4: 7.43228	Sterimol/L: 14.4501

Surface and Volume Properties
Accessible surface: 487.922	Positive charged surface: 213.211	Negative charged surface: 269.202	Volume: 254.25
Hydrophobic surface: 387.847	Hydrophilic surface: 100.075

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