MMsINC Database Search


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

MMsINC code: MMs00524947

Type: Neutral
Formula: C₁₇H₁₃N

SMILES:

n1c-2c(Cc3cc(ccc-23)C)cc2c1cccc2

InChI:

InChI=1/C17H13N/c1-11-6-7-15-13(8-11)10-14-9-12-4-2-3-5-16(12)18-17(14)15/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1274 kcal/mol

Physical Properties
Molecular Weight: 231.298 g/mol	logS: -4.99995	SlogP: 4.11439	Reactive groups: 0

Topological Properties
Globularity: 0.0075904	Sterimol/B1: 2.37891	Sterimol/B2: 2.51209	Sterimol/B3: 4.07259
Sterimol/B4: 4.29962	Sterimol/L: 15.1626

Surface and Volume Properties
Accessible surface: 465.59	Positive charged surface: 268.875	Negative charged surface: 186.394	Volume: 239.625
Hydrophobic surface: 439.498	Hydrophilic surface: 26.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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.