MMsINC Database Search


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MMsINC code: MMs02252259

Type: Neutral
Formula: C₁₅H₁₂NO+

SMILES:

[o+]1c2c(ccc1-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H12NO/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15/h1-10H,16H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.317 kcal/mol

Physical Properties
Molecular Weight: 222.267 g/mol	logS: -5.22052	SlogP: 3.9631	Reactive groups: 0

Topological Properties
Globularity: 3.16597e-07	Sterimol/B1: 2.09809	Sterimol/B2: 2.10189	Sterimol/B3: 3.78086
Sterimol/B4: 4.74219	Sterimol/L: 14.8141

Surface and Volume Properties
Accessible surface: 443.647	Positive charged surface: 242.287	Negative charged surface: 190.289	Volume: 223.125
Hydrophobic surface: 365.959	Hydrophilic surface: 77.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.