MMsINC Database Search


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MMsINC code: MMs03285129

Type: Neutral
Formula: C₁₃H₁₀NO+

SMILES:

o1c2[n+](cc1-c1ccccc1)cccc2

InChI:

InChI=1/C13H10NO/c1-2-6-11(7-3-1)12-10-14-9-5-4-8-13(14)15-12/h1-10H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1899 kcal/mol

Physical Properties
Molecular Weight: 196.229 g/mol	logS: -4.18839	SlogP: 2.6853	Reactive groups: 0

Topological Properties
Globularity: 1.7042e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10042	Sterimol/B3: 3.8972
Sterimol/B4: 3.96011	Sterimol/L: 13.713

Surface and Volume Properties
Accessible surface: 408.837	Positive charged surface: 250.445	Negative charged surface: 158.392	Volume: 196.875
Hydrophobic surface: 371.462	Hydrophilic surface: 37.375

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.