MMsINC Database Search


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

MMsINC code: MMs03100020

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

OC(=O)C(N)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4128 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: -1.83587	SlogP: 0.7747	Reactive groups: 0

Topological Properties
Globularity: 0.142193	Sterimol/B1: 2.50011	Sterimol/B2: 2.98171	Sterimol/B3: 3.75951
Sterimol/B4: 6.05465	Sterimol/L: 11.0765

Surface and Volume Properties
Accessible surface: 369.086	Positive charged surface: 170.855	Negative charged surface: 198.231	Volume: 164.75
Hydrophobic surface: 143.907	Hydrophilic surface: 225.179

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03100021
PUBCHEM-ZINC04204144