MMsINC Database Search


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MMsINC code: MMs03296098

Type: Neutral
Formula: C₁₄H₁₂NO+

SMILES:

o1cccc1C[n+]1cc2c(cccc2)cc1

InChI:

InChI=1/C14H12NO/c1-2-5-13-10-15(8-7-12(13)4-1)11-14-6-3-9-16-14/h1-10H,11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1871 kcal/mol

Physical Properties
Molecular Weight: 210.256 g/mol	logS: -3.39371	SlogP: 3.035	Reactive groups: 0

Topological Properties
Globularity: 0.111929	Sterimol/B1: 2.76861	Sterimol/B2: 3.93975	Sterimol/B3: 4.40356
Sterimol/B4: 4.45192	Sterimol/L: 13.0476

Surface and Volume Properties
Accessible surface: 431.233	Positive charged surface: 246.166	Negative charged surface: 173.995	Volume: 213.5
Hydrophobic surface: 388.349	Hydrophilic surface: 42.884

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