MMsINC Database Search


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MMsINC code: MMs00234376

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1ccccc1Cc1ccc(N)cc1

InChI:

InChI=1/C12H12N2/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12/h1-8H,9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8434 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -1.80347	SlogP: 2.25457	Reactive groups: 0

Topological Properties
Globularity: 0.13369	Sterimol/B1: 2.31153	Sterimol/B2: 3.32122	Sterimol/B3: 4.57363
Sterimol/B4: 4.63684	Sterimol/L: 12.3945

Surface and Volume Properties
Accessible surface: 407.735	Positive charged surface: 276.183	Negative charged surface: 131.553	Volume: 195
Hydrophobic surface: 342.344	Hydrophilic surface: 65.391

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.