MMsINC Database Search


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

MMsINC code: MMs03525029

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

o1c2c3c4cc(O)ccc4ccc3ccc2nc1C

InChI:

InChI=1/C16H11NO2/c1-9-17-14-7-5-11-3-2-10-4-6-12(18)8-13(10)15(11)16(14)19-9/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7527 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -5.40099	SlogP: 4.14822	Reactive groups: 0

Topological Properties
Globularity: 0.00959473	Sterimol/B1: 2.19381	Sterimol/B2: 2.51665	Sterimol/B3: 3.60242
Sterimol/B4: 7.50207	Sterimol/L: 12.6405

Surface and Volume Properties
Accessible surface: 456.442	Positive charged surface: 248.168	Negative charged surface: 186.132	Volume: 233.875
Hydrophobic surface: 364.464	Hydrophilic surface: 91.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.