MMsINC Database Search


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MMsINC code: MMs01455214

Type: Neutral
Formula: C₁₂H₁₃N₂+

SMILES:

[NH2+]=C1N(C=CC=C1)Cc1ccccc1

InChI:

InChI=1/C12H12N2/c13-12-8-4-5-9-14(12)10-11-6-2-1-3-7-11/h1-9,13H,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1539 kcal/mol

Physical Properties
Molecular Weight: 185.25 g/mol	logS: -2.52862	SlogP: 0.9961	Reactive groups: 0

Topological Properties
Globularity: 0.197273	Sterimol/B1: 2.79443	Sterimol/B2: 3.13779	Sterimol/B3: 4.5146
Sterimol/B4: 4.62377	Sterimol/L: 12.043

Surface and Volume Properties
Accessible surface: 397.572	Positive charged surface: 257.484	Negative charged surface: 140.088	Volume: 200.5
Hydrophobic surface: 342.141	Hydrophilic surface: 55.431

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

MMs01455216
ENAMINE-ZINC03457869