MMsINC Database Search


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MMsINC code: MMs02219781

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

N(C)c1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C13H14N2/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9,15H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8719 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -3.3286	SlogP: 2.9775	Reactive groups: 0

Topological Properties
Globularity: 0.00421593	Sterimol/B1: 2.37427	Sterimol/B2: 2.37572	Sterimol/B3: 3.10081
Sterimol/B4: 4.6917	Sterimol/L: 15.1001

Surface and Volume Properties
Accessible surface: 436.214	Positive charged surface: 273.395	Negative charged surface: 150.316	Volume: 211.625
Hydrophobic surface: 351.298	Hydrophilic surface: 84.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.