MMsINC Database Search


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MMsINC code: MMs03521367

Type: Neutral
Formula: C₁₁H₁₁N₂O+

SMILES:

O=C(N)c1[n+](c2c(cc1)cccc2)C

InChI:

InChI=1/C11H10N2O/c1-13-9-5-3-2-4-8(9)6-7-10(13)11(12)14/h2-7H,1H3,(H-,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2274 kcal/mol

Physical Properties
Molecular Weight: 187.222 g/mol	logS: -2.24808	SlogP: 1.1224	Reactive groups: 0

Topological Properties
Globularity: 0.010589	Sterimol/B1: 2.05017	Sterimol/B2: 2.13048	Sterimol/B3: 2.50079
Sterimol/B4: 6.67691	Sterimol/L: 12.0743

Surface and Volume Properties
Accessible surface: 365.865	Positive charged surface: 231.424	Negative charged surface: 129.824	Volume: 180.625
Hydrophobic surface: 242.792	Hydrophilic surface: 123.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.