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MMsINC code: MMs00317548

Type: Tautomer
Formula: C₁₂H₁₄N₂

SMILES:

[nH]1c2CCNCc2c2cc(ccc12)C

InChI:

InChI=1/C12H14N2/c1-8-2-3-11-9(6-8)10-7-13-5-4-12(10)14-11/h2-3,6,13-14H,4-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0375 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -2.22599	SlogP: 2.38839	Reactive groups: 0

Topological Properties
Globularity: 0.0386391	Sterimol/B1: 2.74656	Sterimol/B2: 2.77476	Sterimol/B3: 2.8792
Sterimol/B4: 5.57777	Sterimol/L: 12.6274

Surface and Volume Properties
Accessible surface: 398.695	Positive charged surface: 285.074	Negative charged surface: 107.992	Volume: 193.375
Hydrophobic surface: 331.45	Hydrophilic surface: 67.245

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00317547
ASINEX-ZINC04201294