MMsINC Database Search


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

ASINEX-ZINC00266930

MMsINC code: MMs00103322

Type: Ionized
Formula: C₉H₅N₂O₂-

SMILES:

O=C([O-])c1c2nccnc2ccc1

InChI:

InChI=1/C9H6N2O2/c12-9(13)6-2-1-3-7-8(6)11-5-4-10-7/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)=56.9509 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.151 g/mol	logS: -0.91393	SlogP: -0.0067	Reactive groups: 0

Topological Properties
Globularity: 0.0302233	Sterimol/B1: 2.82906	Sterimol/B2: 2.8958	Sterimol/B3: 2.90364
Sterimol/B4: 6.20731	Sterimol/L: 9.99789

Surface and Volume Properties
Accessible surface: 338.246	Positive charged surface: 183.269	Negative charged surface: 154.976	Volume: 153.5
Hydrophobic surface: 214.263	Hydrophilic surface: 123.983

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:

MMs00103321
ASINEX-ZINC00266930