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MMsINC code: MMs02219601

Type: Ionized
Formula: C₁₅H₉N₆O₄-

SMILES:

O=C1N(Cc2nc3c(nc12)N=C(NC3=O)N)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H10N6O4/c16-15-19-11-10(12(22)20-15)17-8-5-21(13(23)9(8)18-11)7-3-1-6(2-4-7)14(24)25/h1-4H,5H2,(H,24,25)(H3,16,18,19,20,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0146 kcal/mol

Physical Properties
Molecular Weight: 337.275 g/mol	logS: -2.60865	SlogP: -1.0435	Reactive groups: 0

Topological Properties
Globularity: 0.00239034	Sterimol/B1: 2.38879	Sterimol/B2: 2.39665	Sterimol/B3: 2.78265
Sterimol/B4: 5.83371	Sterimol/L: 18.3397

Surface and Volume Properties
Accessible surface: 523.956	Positive charged surface: 274.667	Negative charged surface: 249.289	Volume: 276
Hydrophobic surface: 165.671	Hydrophilic surface: 358.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02219600
NCID-ZINC01556028