MMsINC Database Search


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MMsINC code: MMs02303935

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[NH+]1(CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H12N2/c1-2-4-11-10(3-1)9(7-12-11)8-13-5-6-13/h1-4,7,12H,5-6,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7294 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.67068	SlogP: 0.8328	Reactive groups: 1

Topological Properties
Globularity: 0.086689	Sterimol/B1: 2.54654	Sterimol/B2: 2.88305	Sterimol/B3: 3.73709
Sterimol/B4: 6.39476	Sterimol/L: 12.0649

Surface and Volume Properties
Accessible surface: 383.812	Positive charged surface: 282.01	Negative charged surface: 97.5135	Volume: 188.75
Hydrophobic surface: 318.718	Hydrophilic surface: 65.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02303936
NCID-ZINC01667831