MMsINC Database Search


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MMsINC code: MMs02431376

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

[O-][N+](=Nc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C13H12N2O/c16-15(11-12-7-3-1-4-8-12)14-13-9-5-2-6-10-13/h1-10H,11H2/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1825 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -3.55501	SlogP: 3.7472	Reactive groups: 0

Topological Properties
Globularity: 0.115802	Sterimol/B1: 3.12644	Sterimol/B2: 3.44998	Sterimol/B3: 4.35517
Sterimol/B4: 5.01815	Sterimol/L: 13.3377

Surface and Volume Properties
Accessible surface: 440.084	Positive charged surface: 243.078	Negative charged surface: 197.007	Volume: 212.75
Hydrophobic surface: 410.884	Hydrophilic surface: 29.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.