MMsINC Database Search


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

MMsINC code: MMs03915158

Type: Ionized
Formula: C₈H₁₀N₃O₄-

SMILES:

O(NC(Cc1nc[nH]c1)C(=O)[O-])C(=O)C

InChI:

InChI=1/C8H11N3O4/c1-5(12)15-11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7,11H,2H2,1H3,(H,9,10)(H,13,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8682 kcal/mol

Physical Properties
Molecular Weight: 212.185 g/mol	logS: -0.54616	SlogP: -1.86163	Reactive groups: 0

Topological Properties
Globularity: 0.102149	Sterimol/B1: 2.26544	Sterimol/B2: 3.05781	Sterimol/B3: 4.08708
Sterimol/B4: 5.98852	Sterimol/L: 12.5629

Surface and Volume Properties
Accessible surface: 408.388	Positive charged surface: 250.516	Negative charged surface: 157.872	Volume: 184.125
Hydrophobic surface: 214.025	Hydrophilic surface: 194.363

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03915157
SIAL-ZINC03122039