MMsINC Database Search


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MMsINC code: MMs03141699

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

N(NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C13H14N2/c1-3-7-12(8-4-1)11-14-15-13-9-5-2-6-10-13/h1-10,14-15H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.809 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.46496	SlogP: 3.0697	Reactive groups: 0

Topological Properties
Globularity: 0.0736461	Sterimol/B1: 3.44868	Sterimol/B2: 3.61678	Sterimol/B3: 3.62883
Sterimol/B4: 4.44964	Sterimol/L: 14.427

Surface and Volume Properties
Accessible surface: 449.567	Positive charged surface: 261.472	Negative charged surface: 188.095	Volume: 210.875
Hydrophobic surface: 417.004	Hydrophilic surface: 32.563

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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Ions/Tautomers related molecules: no related molecules available.