MMsINC Database Search


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

MMsINC code: MMs01749896

Type: Ionized
Formula: C₁₁H₈N₅O₄-

SMILES:

O=C\1NC(=NC(=O)/C/1=N\Nc1cc(ccc1)C(=O)[O-])N

InChI:

InChI=1/C11H9N5O4/c12-11-13-8(17)7(9(18)14-11)16-15-6-3-1-2-5(4-6)10(19)20/h1-4,15H,(H,19,20)(H3,12,13,14,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3886 kcal/mol

Physical Properties
Molecular Weight: 274.216 g/mol	logS: -2.90567	SlogP: -2.2109	Reactive groups: 0

Topological Properties
Globularity: 0.00340668	Sterimol/B1: 2.14855	Sterimol/B2: 2.34927	Sterimol/B3: 2.51915
Sterimol/B4: 6.50134	Sterimol/L: 15.8518

Surface and Volume Properties
Accessible surface: 465.612	Positive charged surface: 235.145	Negative charged surface: 230.467	Volume: 224
Hydrophobic surface: 140.619	Hydrophilic surface: 324.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs01749895
IBS-ZINC00537224