MMsINC Database Search


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

MMsINC code: MMs01447377

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O=C1Nc2c(C=C1\C=N\O)cccc2

InChI:

InChI=1/C10H8N2O2/c13-10-8(6-11-14)5-7-3-1-2-4-9(7)12-10/h1-6,14H,(H,12,13)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1688 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.07255	SlogP: 1.4821	Reactive groups: 0

Topological Properties
Globularity: 6.88837e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09877	Sterimol/B3: 3.04397
Sterimol/B4: 4.92619	Sterimol/L: 13.1488

Surface and Volume Properties
Accessible surface: 374.323	Positive charged surface: 219.881	Negative charged surface: 154.443	Volume: 173.25
Hydrophobic surface: 220.012	Hydrophilic surface: 154.311

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.