MMsINC Database Search


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MMsINC code: MMs02848756

Type: Neutral
Formula: C₁₀H₁₁N₂+

SMILES:

[n+]1(ncc(c2c1cccc2)C)C

InChI:

InChI=1/C10H11N2/c1-8-7-11-12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0575 kcal/mol

Physical Properties
Molecular Weight: 159.212 g/mol	logS: -1.99633	SlogP: 1.72692	Reactive groups: 0

Topological Properties
Globularity: 0.0298434	Sterimol/B1: 2.51213	Sterimol/B2: 2.51629	Sterimol/B3: 3.81856
Sterimol/B4: 5.71809	Sterimol/L: 9.61097

Surface and Volume Properties
Accessible surface: 350.085	Positive charged surface: 240.973	Negative charged surface: 104.076	Volume: 166.375
Hydrophobic surface: 306.465	Hydrophilic surface: 43.62

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.