MMsINC Database Search


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

MMsINC code: MMs02344818

Type: Ionized
Formula: C₁₀H₇N₂O₄-

SMILES:

O=C1c2cccnc2N(C(=O)C)C1C(=O)[O-]

InChI:

InChI=1/C10H8N2O4/c1-5(13)12-7(10(15)16)8(14)6-3-2-4-11-9(6)12/h2-4,7H,1H3,(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.346 kcal/mol

Physical Properties
Molecular Weight: 219.176 g/mol	logS: -1.2515	SlogP: -1.2507	Reactive groups: 0

Topological Properties
Globularity: 0.0685526	Sterimol/B1: 2.56481	Sterimol/B2: 3.26144	Sterimol/B3: 3.98824
Sterimol/B4: 5.75449	Sterimol/L: 11.0865

Surface and Volume Properties
Accessible surface: 382.929	Positive charged surface: 190.896	Negative charged surface: 192.033	Volume: 184.25
Hydrophobic surface: 209.319	Hydrophilic surface: 173.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02344817
NCID-ZINC01719728