MMsINC Database Search


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MMsINC code: MMs02688141

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=[N+]([O-])\C=C\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C16H14N2O2/c1-2-17-15-6-4-3-5-13(15)14-11-12(7-8-16(14)17)9-10-18(19)20/h3-11H,2H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9112 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.74952	SlogP: 4.3282	Reactive groups: 1

Topological Properties
Globularity: 0.0233391	Sterimol/B1: 2.05614	Sterimol/B2: 2.44648	Sterimol/B3: 3.42245
Sterimol/B4: 8.29996	Sterimol/L: 15.4272

Surface and Volume Properties
Accessible surface: 484.79	Positive charged surface: 237.781	Negative charged surface: 237.107	Volume: 257.375
Hydrophobic surface: 374.448	Hydrophilic surface: 110.342

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.