MMsINC Database Search


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

PUBCHEM-ZINC00332981

MMsINC code: MMs02657042

Type: Neutral
Formula: C₉H₆N₂O₂

SMILES:

OC(=O)c1c2cccnc2ncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8378 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.159 g/mol	logS: -2.3943	SlogP: 1.328	Reactive groups: 0

Topological Properties
Globularity: 0.000341231	Sterimol/B1: 2.10465	Sterimol/B2: 2.1188	Sterimol/B3: 3.07614
Sterimol/B4: 5.82321	Sterimol/L: 10.5334

Surface and Volume Properties
Accessible surface: 339.534	Positive charged surface: 214.57	Negative charged surface: 119.428	Volume: 152.875
Hydrophobic surface: 207.196	Hydrophilic surface: 132.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02657043
PUBCHEM-ZINC00332981