MMsINC Database Search


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

MMsINC code: MMs02203686

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)NN

InChI:

InChI=1/C9H10N2O3/c10-11-9(12)6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5H,3-4,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1826 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.86653	SlogP: 0.0613	Reactive groups: 0

Topological Properties
Globularity: 0.0211361	Sterimol/B1: 2.77947	Sterimol/B2: 3.03981	Sterimol/B3: 3.04006
Sterimol/B4: 4.85156	Sterimol/L: 13.0675

Surface and Volume Properties
Accessible surface: 375.399	Positive charged surface: 257.145	Negative charged surface: 118.254	Volume: 172.125
Hydrophobic surface: 227.484	Hydrophilic surface: 147.915

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: no related molecules available.