MMsINC Database Search


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MMsINC code: MMs00008333

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

Nc1ccccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6864 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -3.53214	SlogP: 2.9358	Reactive groups: 0

Topological Properties
Globularity: 0.0672461	Sterimol/B1: 2.75477	Sterimol/B2: 2.77426	Sterimol/B3: 3.73063
Sterimol/B4: 4.28691	Sterimol/L: 12.1506

Surface and Volume Properties
Accessible surface: 376.111	Positive charged surface: 212.078	Negative charged surface: 160.06	Volume: 181
Hydrophobic surface: 331.818	Hydrophilic surface: 44.293

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