MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00786327

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

N(=Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C13H12N2/c1-11-7-9-13(10-8-11)15-14-12-5-3-2-4-6-12/h2-10H,1H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3257 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -3.7516	SlogP: 4.41042	Reactive groups: 0

Topological Properties
Globularity: 0.00402425	Sterimol/B1: 2.10275	Sterimol/B2: 2.51228	Sterimol/B3: 3.5453
Sterimol/B4: 4.22073	Sterimol/L: 15.0048

Surface and Volume Properties
Accessible surface: 440.987	Positive charged surface: 237.191	Negative charged surface: 203.796	Volume: 208.375
Hydrophobic surface: 440.987	Hydrophilic surface: 0

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.