MMsINC Database Search


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MMsINC code: MMs01267019

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

N\1CCC/C/1=N\c1cc(ccc1)CC

InChI:

InChI=1/C12H16N2/c1-2-10-5-3-6-11(9-10)14-12-7-4-8-13-12/h3,5-6,9H,2,4,7-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.377 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.90341	SlogP: 2.66237	Reactive groups: 0

Topological Properties
Globularity: 0.0956679	Sterimol/B1: 2.41994	Sterimol/B2: 2.85993	Sterimol/B3: 3.54645
Sterimol/B4: 7.06495	Sterimol/L: 11.848

Surface and Volume Properties
Accessible surface: 422.063	Positive charged surface: 298.209	Negative charged surface: 123.854	Volume: 205
Hydrophobic surface: 332.633	Hydrophilic surface: 89.43

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.