MMsINC Database Search


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MMsINC code: MMs02327858

Type: Neutral
Formula: C₁₀H₁₃N₂+

SMILES:

[NH3+]Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C10H12N2/c1-12-7-8(6-11)9-4-2-3-5-10(9)12/h2-5,7H,6,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7705 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -1.20932	SlogP: 1.5458	Reactive groups: 0

Topological Properties
Globularity: 0.0740393	Sterimol/B1: 2.41976	Sterimol/B2: 2.59024	Sterimol/B3: 2.7127
Sterimol/B4: 7.78311	Sterimol/L: 10.4612

Surface and Volume Properties
Accessible surface: 370.8	Positive charged surface: 276.098	Negative charged surface: 90.6271	Volume: 173
Hydrophobic surface: 276.957	Hydrophilic surface: 93.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02327859
NCID-ZINC01697246