MMsINC Database Search


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

MMsINC code: MMs01225920

Type: Neutral
Formula: C₈H₈N₂O₂

SMILES:

O=C(Nc1ccccc1)\C=N\O

InChI:

InChI=1/C8H8N2O2/c11-8(6-9-12)10-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3721 kcal/mol

Physical Properties
Molecular Weight: 164.164 g/mol	logS: -1.43474	SlogP: 1.0851	Reactive groups: 0

Topological Properties
Globularity: 0.0135841	Sterimol/B1: 2.35996	Sterimol/B2: 2.47342	Sterimol/B3: 3.46313
Sterimol/B4: 4.2712	Sterimol/L: 13.1318

Surface and Volume Properties
Accessible surface: 359.763	Positive charged surface: 207.166	Negative charged surface: 152.598	Volume: 153.625
Hydrophobic surface: 205.373	Hydrophilic surface: 154.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.