MMsINC Database Search


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

MMsINC code: MMs00458362

Type: Ionized
Formula: C₁₄H₁₀NO₂-

SMILES:

O=C([O-])c1c2Nc3c(Cc2ccc1)cccc3

InChI:

InChI=1/C14H11NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-7,15H,8H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7581 kcal/mol

Physical Properties
Molecular Weight: 224.239 g/mol	logS: -3.39248	SlogP: 1.69787	Reactive groups: 0

Topological Properties
Globularity: 0.00755238	Sterimol/B1: 2.37598	Sterimol/B2: 2.37643	Sterimol/B3: 4.14747
Sterimol/B4: 5.20992	Sterimol/L: 12.4744

Surface and Volume Properties
Accessible surface: 412.587	Positive charged surface: 218.049	Negative charged surface: 194.538	Volume: 212.875
Hydrophobic surface: 328.689	Hydrophilic surface: 83.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs00458361
AURORAFEINCHEMIE-ZINC03953371