MMsINC Database Search


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

MMsINC code: MMs00020238

Type: Neutral
Formula: C₆H₈N₂O₂

SMILES:

Oc1cc(N)c(O)cc1N

InChI:

InChI=1/C6H8N2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9809 kcal/mol

Physical Properties
Molecular Weight: 140.142 g/mol	logS: -0.10274	SlogP: 0.2622	Reactive groups: 0

Topological Properties
Globularity: 0.0124861	Sterimol/B1: 2.12902	Sterimol/B2: 2.35141	Sterimol/B3: 2.52827
Sterimol/B4: 5.21667	Sterimol/L: 9.36372

Surface and Volume Properties
Accessible surface: 306.794	Positive charged surface: 214.291	Negative charged surface: 92.5028	Volume: 125.25
Hydrophobic surface: 101.357	Hydrophilic surface: 205.437

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.