MMsINC Database Search


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MMsINC code: MMs02656715

Type: Neutral
Formula: C₁₁H₁₁N₂+

SMILES:

[n+]1(ccc(nc1)-c1ccccc1)C

InChI:

InChI=1/C11H11N2/c1-13-8-7-11(12-9-13)10-5-3-2-4-6-10/h2-9H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2579 kcal/mol

Physical Properties
Molecular Weight: 171.223 g/mol	logS: -2.55254	SlogP: 1.9323	Reactive groups: 0

Topological Properties
Globularity: 0.00685808	Sterimol/B1: 1.56651	Sterimol/B2: 2.10271	Sterimol/B3: 2.50478
Sterimol/B4: 5.70874	Sterimol/L: 12.942

Surface and Volume Properties
Accessible surface: 382.929	Positive charged surface: 264.437	Negative charged surface: 112.956	Volume: 181.625
Hydrophobic surface: 301.335	Hydrophilic surface: 81.594

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.