MMsINC Database Search


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

MMsINC code: MMs00000874

Type: Ionized
Formula: C₁₂H₁₀NO₂-

SMILES:

O=C([O-])C(N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H11NO2/c13-11(12(14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H,13H2,(H,14,15)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7827 kcal/mol

Physical Properties
Molecular Weight: 200.217 g/mol	logS: -3.18397	SlogP: 0.685	Reactive groups: 0

Topological Properties
Globularity: 0.0763073	Sterimol/B1: 3.23055	Sterimol/B2: 3.50978	Sterimol/B3: 3.7031
Sterimol/B4: 6.04119	Sterimol/L: 11.9432

Surface and Volume Properties
Accessible surface: 386.193	Positive charged surface: 186.293	Negative charged surface: 189.664	Volume: 193
Hydrophobic surface: 259.198	Hydrophilic surface: 126.995

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

Parent related molecule:

MMs00000873
ACDBLOCKS-ZINC02582468