MMsINC Database Search


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MMsINC code: MMs00309885

Type: Ionized
Formula: C₁₁H₉N₄O₃-

SMILES:

O=C1NC(=NN=C1C)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H10N4O3/c1-6-9(16)13-11(15-14-6)12-8-4-2-7(3-5-8)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)=45.6341 kcal/mol

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

Topological Properties
Globularity: 0.0042665	Sterimol/B1: 2.37716	Sterimol/B2: 2.37831	Sterimol/B3: 2.9124
Sterimol/B4: 5.03337	Sterimol/L: 15.3604

Surface and Volume Properties
Accessible surface: 447.405	Positive charged surface: 220.737	Negative charged surface: 226.668	Volume: 213.75
Hydrophobic surface: 220.8	Hydrophilic surface: 226.605

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:

MMs00309884
ASINEX-ZINC04137298