MMsINC Database Search


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

MMsINC code: MMs02999072

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

Nc1cc2c(-c3c(cccc3)C2C)cc1

InChI:

InChI=1/C14H13N/c1-9-11-4-2-3-5-12(11)13-7-6-10(15)8-14(9)13/h2-9H,15H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9613 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -4.51824	SlogP: 3.401	Reactive groups: 0

Topological Properties
Globularity: 0.0345687	Sterimol/B1: 2.1176	Sterimol/B2: 2.45972	Sterimol/B3: 3.56598
Sterimol/B4: 6.79549	Sterimol/L: 12.7955

Surface and Volume Properties
Accessible surface: 406.093	Positive charged surface: 246.174	Negative charged surface: 150.13	Volume: 208.25
Hydrophobic surface: 324.728	Hydrophilic surface: 81.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.