MMsINC Database Search


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

MMsINC code: MMs03098749

Type: Ionized
Formula: C₈H₇N₂O₄-

SMILES:

O=C([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)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8801 kcal/mol

Physical Properties
Molecular Weight: 195.154 g/mol	logS: -2.09632	SlogP: -0.56	Reactive groups: 0

Topological Properties
Globularity: 0.101833	Sterimol/B1: 2.56365	Sterimol/B2: 3.19268	Sterimol/B3: 4.05015
Sterimol/B4: 6.1084	Sterimol/L: 11.8556

Surface and Volume Properties
Accessible surface: 359.332	Positive charged surface: 142.441	Negative charged surface: 216.891	Volume: 162.875
Hydrophobic surface: 143.903	Hydrophilic surface: 215.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03098748
PUBCHEM-ZINC04202371