MMsINC Database Search


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

MMsINC code: MMs01243967

Type: Neutral
Formula: C₁₇H₁₁NO₂

SMILES:

OC(=O)c1c2-c3c(Cc2nc2c1cccc2)cccc3

InChI:

InChI=1/C17H11NO2/c19-17(20)16-12-7-3-4-8-13(12)18-14-9-10-5-1-2-6-11(10)15(14)16/h1-8H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4133 kcal/mol

Physical Properties
Molecular Weight: 261.28 g/mol	logS: -4.67955	SlogP: 3.50417	Reactive groups: 0

Topological Properties
Globularity: 0.0165277	Sterimol/B1: 2.8026	Sterimol/B2: 2.93705	Sterimol/B3: 4.32262
Sterimol/B4: 5.25313	Sterimol/L: 14.2211

Surface and Volume Properties
Accessible surface: 462.443	Positive charged surface: 241.75	Negative charged surface: 204.764	Volume: 244.75
Hydrophobic surface: 366.465	Hydrophilic surface: 95.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01243968
ENAMINE-ZINC01754463