MMsINC Database Search


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MMsINC code: MMs00492865

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1C)-c1[nH]c2c(cccc2)c1C

InChI:

InChI=1/C16H14N2O2/c1-10-7-8-12(9-15(10)18(19)20)16-11(2)13-5-3-4-6-14(13)17-16/h3-9,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.765 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -5.18113	SlogP: 4.35994	Reactive groups: 0

Topological Properties
Globularity: 0.0412071	Sterimol/B1: 2.58161	Sterimol/B2: 3.95537	Sterimol/B3: 4.12059
Sterimol/B4: 4.72308	Sterimol/L: 14.7569

Surface and Volume Properties
Accessible surface: 492.874	Positive charged surface: 240.822	Negative charged surface: 245.82	Volume: 255.375
Hydrophobic surface: 396.308	Hydrophilic surface: 96.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.