MMsINC Database Search


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

MMsINC code: MMs00002874

Type: Neutral
Formula: C₉H₁₂N₂O₄

SMILES:

OC(C(N)CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7182 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: -1.43495	SlogP: 0.0433	Reactive groups: 0

Topological Properties
Globularity: 0.0828345	Sterimol/B1: 2.46126	Sterimol/B2: 3.23628	Sterimol/B3: 3.42913
Sterimol/B4: 4.96268	Sterimol/L: 13.4236

Surface and Volume Properties
Accessible surface: 397.268	Positive charged surface: 213.674	Negative charged surface: 183.594	Volume: 186.875
Hydrophobic surface: 191.107	Hydrophilic surface: 206.161

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00002875
ACROSORGANICS-ZINC00035765