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MMsINC code: MMs02300247

Type: Neutral
Formula: C₁₂H₁₂N+

SMILES:

[NH3+]C1Cc2c3c1cccc3ccc2

InChI:

InChI=1/C12H11N/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6,11H,7,13H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3464 kcal/mol

Physical Properties
Molecular Weight: 170.235 g/mol	logS: -3.08716	SlogP: 1.77437	Reactive groups: 0

Topological Properties
Globularity: 0.0866108	Sterimol/B1: 2.76557	Sterimol/B2: 3.1104	Sterimol/B3: 3.13825
Sterimol/B4: 6.96704	Sterimol/L: 10.1094

Surface and Volume Properties
Accessible surface: 366.067	Positive charged surface: 237.353	Negative charged surface: 117.864	Volume: 179.75
Hydrophobic surface: 300.239	Hydrophilic surface: 65.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02300248
NCID-ZINC01663937