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MMsINC code: MMs01249123

Type: Ionized
Formula: C₁₈H₁₂N₄O₄-2

SMILES:

O=C([O-])c1cc(Nc2nc(ncc2)Nc2cc(ccc2)C(=O)[O-])ccc1

InChI:

InChI=1/C18H14N4O4/c23-16(24)11-3-1-5-13(9-11)20-15-7-8-19-18(22-15)21-14-6-2-4-12(10-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9626 kcal/mol

Physical Properties
Molecular Weight: 348.318 g/mol	logS: -4.90108	SlogP: 0.6908	Reactive groups: 0

Topological Properties
Globularity: 0.0190598	Sterimol/B1: 2.097	Sterimol/B2: 3.26607	Sterimol/B3: 4.34189
Sterimol/B4: 7.17938	Sterimol/L: 18.8075

Surface and Volume Properties
Accessible surface: 591.83	Positive charged surface: 294.754	Negative charged surface: 297.076	Volume: 310
Hydrophobic surface: 357.209	Hydrophilic surface: 234.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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

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Parent related molecule:

MMs01249122
ENAMINE-ZINC02273586