MMsINC Database Search


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MMsINC code: MMs02076392

Type: Ionized
Formula: C₁₁H₉N₄O₃-

SMILES:

O=C1NC(=NN=C1C)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C11H10N4O3/c1-6-9(16)13-11(15-14-6)12-8-5-3-2-4-7(8)10(17)18/h2-5H,1H3,(H,17,18)(H2,12,13,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9845 kcal/mol

Physical Properties
Molecular Weight: 245.218 g/mol	logS: -2.83436	SlogP: -0.6763	Reactive groups: 0

Topological Properties
Globularity: 0.00518471	Sterimol/B1: 2.37767	Sterimol/B2: 2.378	Sterimol/B3: 3.90075
Sterimol/B4: 5.45982	Sterimol/L: 13.5965

Surface and Volume Properties
Accessible surface: 436.531	Positive charged surface: 218.474	Negative charged surface: 218.058	Volume: 212
Hydrophobic surface: 236.089	Hydrophilic surface: 200.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02076391
IFLAB-ZINC05154644