MMsINC Database Search


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

APOLLO-ZINC00154200

MMsINC code: MMs00044327

Type: Ionized
Formula: C₉H₅N₂O₂-

SMILES:

O=C([O-])c1nc2c(cc1)cncc2

InChI:

InChI=1/C9H6N2O2/c12-9(13)8-2-1-6-5-10-4-3-7(6)11-8/h1-5H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4502 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.151 g/mol	logS: -1.09805	SlogP: -0.0067	Reactive groups: 0

Topological Properties
Globularity: 2.7354e-08	Sterimol/B1: 2.09708	Sterimol/B2: 2.09763	Sterimol/B3: 2.56663
Sterimol/B4: 5.63819	Sterimol/L: 11.2774

Surface and Volume Properties
Accessible surface: 334.572	Positive charged surface: 180.284	Negative charged surface: 148.752	Volume: 154.75
Hydrophobic surface: 206.79	Hydrophilic surface: 127.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00044326
APOLLO-ZINC00154200