MMsINC Database Search


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MMsINC code: MMs02254179

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C(Cc1[n+]([O-])c(ccc1)C)c1cccnc1

InChI:

InChI=1/C13H12N2O2/c1-10-4-2-6-12(15(10)17)8-13(16)11-5-3-7-14-9-11/h2-7,9H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5374 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -1.80248	SlogP: 1.44879	Reactive groups: 0

Topological Properties
Globularity: 0.0865141	Sterimol/B1: 2.33116	Sterimol/B2: 3.4952	Sterimol/B3: 3.73555
Sterimol/B4: 6.06998	Sterimol/L: 14.1272

Surface and Volume Properties
Accessible surface: 444.233	Positive charged surface: 265.016	Negative charged surface: 179.217	Volume: 220
Hydrophobic surface: 376.055	Hydrophilic surface: 68.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.