MMsINC Database Search


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MMsINC code: MMs01537926

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C(NCc1ccccc1)c1cc[n+]([O-])cc1

InChI:

InChI=1/C13H12N2O2/c16-13(12-6-8-15(17)9-7-12)14-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0277 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.37406	SlogP: 1.5164	Reactive groups: 0

Topological Properties
Globularity: 0.0726969	Sterimol/B1: 3.27346	Sterimol/B2: 3.61711	Sterimol/B3: 3.61942
Sterimol/B4: 5.22374	Sterimol/L: 14.6887

Surface and Volume Properties
Accessible surface: 457.372	Positive charged surface: 223.989	Negative charged surface: 233.383	Volume: 220.875
Hydrophobic surface: 367.029	Hydrophilic surface: 90.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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.