MMsINC Database Search


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

MMsINC code: MMs02815291

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O1C(C1C(OC)=O)c1ccncc1

InChI:

InChI=1/C9H9NO3/c1-12-9(11)8-7(13-8)6-2-4-10-5-3-6/h2-5,7-8H,1H3/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0119 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -0.79995	SlogP: 0.79	Reactive groups: 1

Topological Properties
Globularity: 0.358622	Sterimol/B1: 2.25469	Sterimol/B2: 3.70892	Sterimol/B3: 3.7177
Sterimol/B4: 6.17553	Sterimol/L: 9.30678

Surface and Volume Properties
Accessible surface: 358.813	Positive charged surface: 270.181	Negative charged surface: 88.6318	Volume: 165
Hydrophobic surface: 285.284	Hydrophilic surface: 73.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.