MMsINC Database Search


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MMsINC code: MMs03458851

Type: Ionized
Formula: C₈H₁₂N₃O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1cncc1N

InChI:

InChI=1/C8H12N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-13H,2,9H2/q-1/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2037 kcal/mol

Physical Properties
Molecular Weight: 214.201 g/mol	logS: 0.44864	SlogP: -1.3895	Reactive groups: 0

Topological Properties
Globularity: 0.119772	Sterimol/B1: 2.8273	Sterimol/B2: 3.04885	Sterimol/B3: 3.32618
Sterimol/B4: 5.68052	Sterimol/L: 10.9333

Surface and Volume Properties
Accessible surface: 374.601	Positive charged surface: 259.441	Negative charged surface: 115.16	Volume: 182.625
Hydrophobic surface: 200.113	Hydrophilic surface: 174.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03458850
PUBCHEM-ZINC05955037