MMsINC Database Search


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MMsINC code: MMs00006487

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1ccccc1NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2063 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.00236	SlogP: 2.9601	Reactive groups: 0

Topological Properties
Globularity: 0.0903193	Sterimol/B1: 3.47685	Sterimol/B2: 3.59857	Sterimol/B3: 3.67882
Sterimol/B4: 3.73207	Sterimol/L: 14.1521

Surface and Volume Properties
Accessible surface: 413.611	Positive charged surface: 257.289	Negative charged surface: 156.322	Volume: 196.25
Hydrophobic surface: 366.184	Hydrophilic surface: 47.427

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

MMs00006488
ACROSORGANICS-ZINC00189878