MMsINC Database Search


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MMsINC code: MMs00001910

Type: Ionized
Formula: C₁₂H₁₀NO₂-

SMILES:

O=C([O-])C(N)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H11NO2/c13-11(12(14)15)10-6-5-8-3-1-2-4-9(8)7-10/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)=70.8729 kcal/mol

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

Topological Properties
Globularity: 0.0593902	Sterimol/B1: 3.26144	Sterimol/B2: 3.93424	Sterimol/B3: 3.97598
Sterimol/B4: 4.37232	Sterimol/L: 12.8822

Surface and Volume Properties
Accessible surface: 393.716	Positive charged surface: 190.873	Negative charged surface: 192.158	Volume: 192.25
Hydrophobic surface: 261.254	Hydrophilic surface: 132.462

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:

MMs00001909
ACDBLOCKS-ZINC04202364