MMsINC Database Search


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MMsINC code: MMs00168844

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1ccccc1CNc1ccccc1

InChI:

InChI=1/C12H12N2/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12/h1-9,14H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4121 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -1.84402	SlogP: 2.9601	Reactive groups: 0

Topological Properties
Globularity: 0.0705457	Sterimol/B1: 3.42133	Sterimol/B2: 3.5543	Sterimol/B3: 3.65624
Sterimol/B4: 3.82085	Sterimol/L: 14.1378

Surface and Volume Properties
Accessible surface: 413.413	Positive charged surface: 256.271	Negative charged surface: 157.142	Volume: 194.5
Hydrophobic surface: 383.599	Hydrophilic surface: 29.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.