MMsINC Database Search


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

MMsINC code: MMs03932686

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

[nH]1c2c(c3c1cccc3)c(ncc2)C

InChI:

InChI=1/C12H10N2/c1-8-12-9-4-2-3-5-10(9)14-11(12)6-7-13-8/h2-7,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.216 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -2.57671	SlogP: 3.02452	Reactive groups: 0

Topological Properties
Globularity: 0.0110452	Sterimol/B1: 2.00542	Sterimol/B2: 2.09831	Sterimol/B3: 2.5121
Sterimol/B4: 6.71822	Sterimol/L: 11.8765

Surface and Volume Properties
Accessible surface: 375.066	Positive charged surface: 222.595	Negative charged surface: 140.001	Volume: 183.875
Hydrophobic surface: 339.556	Hydrophilic surface: 35.51

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.