MMsINC Database Search


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MMsINC code: MMs02214225

Type: Neutral
Formula: C₁₁H₁₁N₂+

SMILES:

[n+]1(ccccc1)Cc1ncccc1

InChI:

InChI=1/C11H11N2/c1-4-8-13(9-5-1)10-11-6-2-3-7-12-11/h1-9H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7216 kcal/mol

Physical Properties
Molecular Weight: 171.223 g/mol	logS: -0.65904	SlogP: 1.6838	Reactive groups: 0

Topological Properties
Globularity: 0.148722	Sterimol/B1: 2.50927	Sterimol/B2: 3.84555	Sterimol/B3: 3.90302
Sterimol/B4: 4.58164	Sterimol/L: 11.5584

Surface and Volume Properties
Accessible surface: 382.416	Positive charged surface: 267.811	Negative charged surface: 114.606	Volume: 183
Hydrophobic surface: 344.34	Hydrophilic surface: 38.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.