MMsINC Database Search


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

ENAMINE-ZINC02651777

MMsINC code: MMs01275898

Type: Neutral
Formula: C₇H₈N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1CN

InChI:

InChI=1/C7H8N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9468 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.152 g/mol	logS: -1.47808	SlogP: 1.0255	Reactive groups: 0

Topological Properties
Globularity: 0.0642429	Sterimol/B1: 2.74507	Sterimol/B2: 2.76875	Sterimol/B3: 3.30738
Sterimol/B4: 5.19566	Sterimol/L: 10.7603

Surface and Volume Properties
Accessible surface: 340.726	Positive charged surface: 181.826	Negative charged surface: 158.9	Volume: 145.125
Hydrophobic surface: 147.344	Hydrophilic surface: 193.382

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01275899
ENAMINE-ZINC02651777