MMsINC Database Search


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MMsINC code: MMs02656785

Type: Neutral
Formula: C₁₁H₁₁N₂O+

SMILES:

[O-][n+]1ccccc1C[n+]1ccccc1

InChI:

InChI=1/C11H11N2O/c14-13-9-5-2-6-11(13)10-12-7-3-1-4-8-12/h1-9H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.372 kcal/mol

Physical Properties
Molecular Weight: 187.222 g/mol	logS: -0.99233	SlogP: 0.9222	Reactive groups: 0

Topological Properties
Globularity: 0.15101	Sterimol/B1: 2.39699	Sterimol/B2: 3.83035	Sterimol/B3: 3.8945
Sterimol/B4: 4.60951	Sterimol/L: 11.5618

Surface and Volume Properties
Accessible surface: 382.604	Positive charged surface: 231.802	Negative charged surface: 150.802	Volume: 186.125
Hydrophobic surface: 332.694	Hydrophilic surface: 49.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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.