MMsINC Database Search


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MMsINC code: MMs02669188

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

[nH]1cccc1\C=N\c1c(cccc1C)C

InChI:

InChI=1/C13H14N2/c1-10-5-3-6-11(2)13(10)15-9-12-7-4-8-14-12/h3-9,14H,1-2H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.873 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.2267	SlogP: 3.38214	Reactive groups: 0

Topological Properties
Globularity: 0.0885443	Sterimol/B1: 2.24124	Sterimol/B2: 2.89327	Sterimol/B3: 4.01433
Sterimol/B4: 7.27501	Sterimol/L: 13.5894

Surface and Volume Properties
Accessible surface: 439.607	Positive charged surface: 258.591	Negative charged surface: 181.016	Volume: 215.25
Hydrophobic surface: 381.137	Hydrophilic surface: 58.47

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.