MMsINC Database Search


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MMsINC code: MMs01249218

Type: Ionized
Formula: C₁₈H₁₂N₄O₄-2

SMILES:

O=C([O-])c1ccccc1Nc1nc(ncc1)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H14N4O4/c23-16(24)11-5-1-3-7-13(11)20-15-9-10-19-18(22-15)21-14-8-4-2-6-12(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)=35.4506 kcal/mol

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

Topological Properties
Globularity: 0.0043655	Sterimol/B1: 2.36584	Sterimol/B2: 2.71557	Sterimol/B3: 4.95569
Sterimol/B4: 5.4898	Sterimol/L: 18.1456

Surface and Volume Properties
Accessible surface: 571.848	Positive charged surface: 287.577	Negative charged surface: 284.272	Volume: 307.25
Hydrophobic surface: 371.048	Hydrophilic surface: 200.8

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

search links for this molecule:

Parent related molecule:

MMs01249217
ENAMINE-ZINC02279430