MMsINC Database Search


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

MMsINC code: MMs02350307

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

[nH]1c2c(c3c1cccc3)cc1c(c2)ccnc1C

InChI:

InChI=1/C16H12N2/c1-10-13-9-14-12-4-2-3-5-15(12)18-16(14)8-11(13)6-7-17-10/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1372 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -4.45459	SlogP: 4.17772	Reactive groups: 0

Topological Properties
Globularity: 0.0052097	Sterimol/B1: 1.969	Sterimol/B2: 2.09893	Sterimol/B3: 2.51214
Sterimol/B4: 7.04262	Sterimol/L: 14.1285

Surface and Volume Properties
Accessible surface: 447.129	Positive charged surface: 252.567	Negative charged surface: 171.471	Volume: 231.375
Hydrophobic surface: 411.986	Hydrophilic surface: 35.143

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.