MMsINC Database Search


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

MMsINC code: MMs03546745

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

OCCc1c2c(n(N=O)c1)cccc2

InChI:

InChI=1/C10H10N2O2/c13-6-5-8-7-12(11-14)10-4-2-1-3-9(8)10/h1-4,7,13H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.453 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.94062	SlogP: 1.70557	Reactive groups: 0

Topological Properties
Globularity: 0.0667129	Sterimol/B1: 2.54154	Sterimol/B2: 2.76485	Sterimol/B3: 2.81364
Sterimol/B4: 7.90328	Sterimol/L: 11.4796

Surface and Volume Properties
Accessible surface: 387.855	Positive charged surface: 199.573	Negative charged surface: 183.563	Volume: 177.375
Hydrophobic surface: 318.145	Hydrophilic surface: 69.71

Pharmacophoric Properties
Hydrogen bond donors: 1	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.