MMsINC Database Search


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MMsINC code: MMs02111197

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

N1C2C(CCCC2)c2c1cc(N)cc2

InChI:

InChI=1/C12H16N2/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h5-7,9,11,14H,1-4,13H2/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6692 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.23002	SlogP: 2.7205	Reactive groups: 0

Topological Properties
Globularity: 0.0519033	Sterimol/B1: 2.75141	Sterimol/B2: 2.85827	Sterimol/B3: 3.02403
Sterimol/B4: 5.25107	Sterimol/L: 12.6661

Surface and Volume Properties
Accessible surface: 395.326	Positive charged surface: 297.576	Negative charged surface: 97.7495	Volume: 198.375
Hydrophobic surface: 305.009	Hydrophilic surface: 90.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.