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MMsINC code: MMs03284688

Type: Ionized
Formula: C₁₇H₁₂N₃O₅-

SMILES:

O(C(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c1ccccc1C(=O)[O-])C

InChI:

InChI=1/C17H13N3O5/c1-25-17(24)20-16-18-12-7-6-9(8-13(12)19-16)14(21)10-4-2-3-5-11(10)15(22)23/h2-8H,1H3,(H,22,23)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2129 kcal/mol

Physical Properties
Molecular Weight: 338.299 g/mol	logS: -4.98789	SlogP: 1.3357	Reactive groups: 0

Topological Properties
Globularity: 0.0565355	Sterimol/B1: 3.69588	Sterimol/B2: 3.91282	Sterimol/B3: 4.50092
Sterimol/B4: 4.7031	Sterimol/L: 18.9887

Surface and Volume Properties
Accessible surface: 562.979	Positive charged surface: 316.938	Negative charged surface: 246.04	Volume: 293.25
Hydrophobic surface: 340.561	Hydrophilic surface: 222.418

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03284687
PUBCHEM-ZINC05489720