MMsINC Database Search


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MMsINC code: MMs00836854

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=[N+]([O-])CC(Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14N2O2/c17-16(18)11-14(12-7-3-1-4-8-12)15-13-9-5-2-6-10-13/h1-10,14-15H,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3957 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.70995	SlogP: 3.212	Reactive groups: 1

Topological Properties
Globularity: 0.108463	Sterimol/B1: 2.85628	Sterimol/B2: 3.00941	Sterimol/B3: 4.47846
Sterimol/B4: 5.97512	Sterimol/L: 13.9794

Surface and Volume Properties
Accessible surface: 460.74	Positive charged surface: 228.918	Negative charged surface: 231.822	Volume: 234.75
Hydrophobic surface: 382.135	Hydrophilic surface: 78.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.