MMsINC Database Search


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MMsINC code: MMs03390496

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C12H14N2O2/c1-13(2)12-8-5-7-11(10-12)6-3-4-9-14(15)16/h3-10H,1-2H3/b6-3+,9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1834 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -3.1384	SlogP: 2.5562	Reactive groups: 1

Topological Properties
Globularity: 0.00757889	Sterimol/B1: 2.3752	Sterimol/B2: 2.51409	Sterimol/B3: 4.15555
Sterimol/B4: 4.65071	Sterimol/L: 16.207

Surface and Volume Properties
Accessible surface: 460.212	Positive charged surface: 272.821	Negative charged surface: 187.391	Volume: 219.25
Hydrophobic surface: 370.663	Hydrophilic surface: 89.549

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.