MMsINC Database Search


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MMsINC code: MMs02286861

Type: Neutral
Formula: C₉H₁₁N₂+

SMILES:

[n+]1(c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C9H11N2/c1-10-7-11(2)9-6-4-3-5-8(9)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)=25.7107 kcal/mol

Physical Properties
Molecular Weight: 147.201 g/mol	logS: -1.56821	SlogP: 1.7212	Reactive groups: 0

Topological Properties
Globularity: 0.0365969	Sterimol/B1: 2.12416	Sterimol/B2: 2.51286	Sterimol/B3: 2.51707
Sterimol/B4: 7.05951	Sterimol/L: 9.45014

Surface and Volume Properties
Accessible surface: 346.821	Positive charged surface: 276.902	Negative charged surface: 69.9195	Volume: 159.875
Hydrophobic surface: 268.704	Hydrophilic surface: 78.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.