MMsINC Database Search


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

MMsINC code: MMs00080835

Type: Neutral
Formula: C₁₀H₈N₂O₄

SMILES:

OC=1c2c(N(C)C(=O)C=1[N+](=O)[O-])cccc2

InChI:

InChI=1/C10H8N2O4/c1-11-7-5-3-2-4-6(7)9(13)8(10(11)14)12(15)16/h2-5,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.81 kcal/mol

Physical Properties
Molecular Weight: 220.184 g/mol	logS: -2.60954	SlogP: 1.1663	Reactive groups: 1

Topological Properties
Globularity: 0.0128335	Sterimol/B1: 2.08961	Sterimol/B2: 2.11639	Sterimol/B3: 2.51049
Sterimol/B4: 7.30791	Sterimol/L: 11.5848

Surface and Volume Properties
Accessible surface: 368.856	Positive charged surface: 197.191	Negative charged surface: 171.665	Volume: 181.375
Hydrophobic surface: 227.662	Hydrophilic surface: 141.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.