MMsINC Database Search


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MMsINC code: MMs02543503

Type: Neutral
Formula: C₁₁H₁₁N₂+

SMILES:

[nH+]1cc(ccc1N)-c1ccccc1

InChI:

InChI=1/C11H10N2/c12-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H,(H2,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0184 kcal/mol

Physical Properties
Molecular Weight: 171.223 g/mol	logS: -2.56087	SlogP: 1.7499	Reactive groups: 0

Topological Properties
Globularity: 0.0472756	Sterimol/B1: 2.64437	Sterimol/B2: 2.67412	Sterimol/B3: 3.38536
Sterimol/B4: 3.45684	Sterimol/L: 12.9665

Surface and Volume Properties
Accessible surface: 389.754	Positive charged surface: 255.762	Negative charged surface: 128.309	Volume: 183.125
Hydrophobic surface: 274.037	Hydrophilic surface: 115.717

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

MMs02543504
OAKWOOD-ZINC02383122