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MMsINC code: MMs01550751

Type: Ionized
Formula: C₁₈H₁₂N₄O₄-2

SMILES:

O=C([O-])c1ccc(Nc2nc(ncc2)Nc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)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)=47.443 kcal/mol

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

Topological Properties
Globularity: 0.0121399	Sterimol/B1: 2.19021	Sterimol/B2: 3.26889	Sterimol/B3: 5.20224
Sterimol/B4: 6.1362	Sterimol/L: 18.9643

Surface and Volume Properties
Accessible surface: 589.192	Positive charged surface: 293.727	Negative charged surface: 295.464	Volume: 309.75
Hydrophobic surface: 353.658	Hydrophilic surface: 235.534

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:

MMs01550750
ENAMINE-ZINC04638928