MMsINC Database Search


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

MMsINC code: MMs02125861

Type: Ionized
Formula: C₉H₁₂N₃O₆-

SMILES:

O1C(CO)C(O)C([O-])C1N1C=NC(C(=O)N)C1=O

InChI:

InChI=1/C9H12N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-6,9,13-14H,1H2,(H2,10,16)/q-1/t3-,4-,5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1586 kcal/mol

Physical Properties
Molecular Weight: 258.21 g/mol	logS: -0.09899	SlogP: -3.412	Reactive groups: 0

Topological Properties
Globularity: 0.105846	Sterimol/B1: 2.16237	Sterimol/B2: 4.16277	Sterimol/B3: 4.4358
Sterimol/B4: 4.8946	Sterimol/L: 11.689

Surface and Volume Properties
Accessible surface: 420.956	Positive charged surface: 248.15	Negative charged surface: 172.806	Volume: 207.5
Hydrophobic surface: 127.102	Hydrophilic surface: 293.854

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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:

MMs02125856
LOPAC-ZINC03812887