MMsINC Database Search


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

MMsINC code: MMs00054888

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1cc(N)ccc1

InChI:

InChI=1/C13H11NO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,14H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.58 kcal/mol

Physical Properties
Molecular Weight: 212.228 g/mol	logS: -3.76199	SlogP: 1.2993	Reactive groups: 0

Topological Properties
Globularity: 0.0493274	Sterimol/B1: 2.2703	Sterimol/B2: 2.41584	Sterimol/B3: 3.32201
Sterimol/B4: 5.51393	Sterimol/L: 13.6152

Surface and Volume Properties
Accessible surface: 423.042	Positive charged surface: 214.292	Negative charged surface: 204.26	Volume: 205.875
Hydrophobic surface: 271.363	Hydrophilic surface: 151.679

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:

MMs00054887
APOLLO-ZINC02574116