MMsINC Database Search


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MMsINC code: MMs02265165

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

[nH]1cccc1\C=N\c1ccccc1CC

InChI:

InChI=1/C13H14N2/c1-2-11-6-3-4-8-13(11)15-10-12-7-5-9-14-12/h3-10,14H,2H2,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9192 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.58145	SlogP: 3.32767	Reactive groups: 0

Topological Properties
Globularity: 0.0539175	Sterimol/B1: 2.2528	Sterimol/B2: 2.49594	Sterimol/B3: 3.40118
Sterimol/B4: 7.39896	Sterimol/L: 13.5176

Surface and Volume Properties
Accessible surface: 438.251	Positive charged surface: 260.08	Negative charged surface: 178.171	Volume: 212.75
Hydrophobic surface: 351.717	Hydrophilic surface: 86.534

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.