MMsINC Database Search


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

MMsINC code: MMs02237686

Type: Ionized
Formula: C₁₀H₁₂N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1N1C=CN2C1=NC(=NC2=O)N

InChI:

InChI=1/C10H12N5O5/c11-8-12-9-14(1-2-15(9)10(19)13-8)7-6(18)5(17)4(3-16)20-7/h1-2,4-7,16-17H,3H2,(H2,11,13,19)/q-1/t4-,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.66636 kcal/mol

Physical Properties
Molecular Weight: 282.236 g/mol	logS: -0.33279	SlogP: -2.2433	Reactive groups: 0

Topological Properties
Globularity: 0.0938681	Sterimol/B1: 2.54058	Sterimol/B2: 2.95055	Sterimol/B3: 3.20124
Sterimol/B4: 7.27148	Sterimol/L: 12.0282

Surface and Volume Properties
Accessible surface: 426.353	Positive charged surface: 255.751	Negative charged surface: 170.602	Volume: 226.25
Hydrophobic surface: 177.879	Hydrophilic surface: 248.474

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:

MMs02237685
NCID-ZINC01579998