MMsINC Database Search


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MMsINC code: MMs02343384

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1cc(NCc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2211 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -1.6911	SlogP: 2.9601	Reactive groups: 0

Topological Properties
Globularity: 0.0938891	Sterimol/B1: 3.29701	Sterimol/B2: 3.61374	Sterimol/B3: 3.64714
Sterimol/B4: 3.91633	Sterimol/L: 14.0953

Surface and Volume Properties
Accessible surface: 413.577	Positive charged surface: 266.868	Negative charged surface: 146.709	Volume: 197.25
Hydrophobic surface: 379.368	Hydrophilic surface: 34.209

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.