MMsINC Database Search


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MMsINC code: MMs02310909

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])Cc1cc(ncc1)-c1ccccc1

InChI:

InChI=1/C13H11NO2/c15-13(16)9-10-6-7-14-12(8-10)11-4-2-1-3-5-11/h1-8H,9H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4637 kcal/mol

Physical Properties
Molecular Weight: 212.228 g/mol	logS: -2.81324	SlogP: 1.04097	Reactive groups: 0

Topological Properties
Globularity: 0.0545717	Sterimol/B1: 2.75474	Sterimol/B2: 3.36748	Sterimol/B3: 3.4771
Sterimol/B4: 5.34652	Sterimol/L: 13.577

Surface and Volume Properties
Accessible surface: 424.282	Positive charged surface: 223.89	Negative charged surface: 195.11	Volume: 206.125
Hydrophobic surface: 324.874	Hydrophilic surface: 99.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02310908
NCID-ZINC01675574