MMsINC Database Search


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

MMsINC code: MMs00296866

Type: Ionized
Formula: C₁₀H₁₂N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2nc[n+]([O-])c(N)c2nc1

InChI:

InChI=1/C10H12N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-17H,1,11H2/q-1/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4479 kcal/mol

Physical Properties
Molecular Weight: 282.236 g/mol	logS: -1.36749	SlogP: -2.2079	Reactive groups: 0

Topological Properties
Globularity: 0.123375	Sterimol/B1: 2.19142	Sterimol/B2: 3.85063	Sterimol/B3: 4.82205
Sterimol/B4: 5.93991	Sterimol/L: 13.7212

Surface and Volume Properties
Accessible surface: 456.879	Positive charged surface: 300.66	Negative charged surface: 156.219	Volume: 226.5
Hydrophobic surface: 184.943	Hydrophilic surface: 271.936

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs00296865
ASINEX-ZINC04018117