MMsINC Database Search


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

MMsINC code: MMs01807732

Type: Ionized
Formula: C₁₂H₁₁N₄O₄-

SMILES:

O=C1N(N=Nc2c1cccc2)CC(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C12H12N4O4/c1-7(12(19)20)13-10(17)6-16-11(18)8-4-2-3-5-9(8)14-15-16/h2-5,7H,6H2,1H3,(H,13,17)(H,19,20)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5996 kcal/mol

Physical Properties
Molecular Weight: 275.244 g/mol	logS: -2.51079	SlogP: -0.6043	Reactive groups: 0

Topological Properties
Globularity: 0.0644367	Sterimol/B1: 2.2136	Sterimol/B2: 3.03764	Sterimol/B3: 4.46534
Sterimol/B4: 4.86591	Sterimol/L: 15.4827

Surface and Volume Properties
Accessible surface: 485.787	Positive charged surface: 244.42	Negative charged surface: 241.367	Volume: 235.875
Hydrophobic surface: 303.549	Hydrophilic surface: 182.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01807731
IBS-ZINC02223276