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MMsINC code: MMs03786491

Type: Neutral
Formula: C₁₂H₈N₆O₄

SMILES:

O=C1NC(=O)N=C2NC(=NC12)N=Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H8N6O4/c19-9-7-8(15-12(22)16-9)14-11(13-7)18-17-6-3-1-5(2-4-6)10(20)21/h1-4,7H,(H,20,21)(H2,13,14,15,16,19,22)/b18-17+/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3002 kcal/mol

Physical Properties
Molecular Weight: 300.234 g/mol	logS: -3.14212	SlogP: 0.4446	Reactive groups: 0

Topological Properties
Globularity: 0.0228318	Sterimol/B1: 2.79013	Sterimol/B2: 3.24039	Sterimol/B3: 3.37181
Sterimol/B4: 5.2389	Sterimol/L: 17.2112

Surface and Volume Properties
Accessible surface: 500.073	Positive charged surface: 266.39	Negative charged surface: 233.683	Volume: 240.25
Hydrophobic surface: 177.11	Hydrophilic surface: 322.963

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03786492
PUBCHEM-ZINC06535391