MMsINC Database Search


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MMsINC code: MMs02312585

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1c(nc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C12H12N2/c1-9-8-10(2)14-12(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2222 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -3.60018	SlogP: 2.76044	Reactive groups: 0

Topological Properties
Globularity: 0.0144624	Sterimol/B1: 2.23315	Sterimol/B2: 2.51219	Sterimol/B3: 2.51493
Sterimol/B4: 7.25795	Sterimol/L: 12.0585

Surface and Volume Properties
Accessible surface: 413.573	Positive charged surface: 248.702	Negative charged surface: 159.56	Volume: 196.125
Hydrophobic surface: 396.65	Hydrophilic surface: 16.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.