MMsINC Database Search


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

MMsINC code: MMs02365575

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C1Nc2c3c(CC1)cccc3ccc2

InChI:

InChI=1/C13H11NO/c15-12-8-7-10-4-1-3-9-5-2-6-11(14-12)13(9)10/h1-6H,7-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0166 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.53064	SlogP: 2.72447	Reactive groups: 0

Topological Properties
Globularity: 0.0604966	Sterimol/B1: 2.42918	Sterimol/B2: 2.47771	Sterimol/B3: 3.23442
Sterimol/B4: 7.2936	Sterimol/L: 10.6004

Surface and Volume Properties
Accessible surface: 377.58	Positive charged surface: 210.637	Negative charged surface: 158.319	Volume: 193.375
Hydrophobic surface: 312.463	Hydrophilic surface: 65.117

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.