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MMsINC code: MMs01011443

Type: Ionized
Formula: C₂₀H₁₂N₃O₄-

SMILES:

OC(=O)c1c2c(nc(c1)-c1ccc(cc1)C(=O)[O-])n[nH]c2-c1ccccc1

InChI:

InChI=1/C20H13N3O4/c24-19(25)13-8-6-11(7-9-13)15-10-14(20(26)27)16-17(22-23-18(16)21-15)12-4-2-1-3-5-12/h1-10H,(H,24,25)(H,26,27)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3133 kcal/mol

Physical Properties
Molecular Weight: 358.333 g/mol	logS: -6.63613	SlogP: 2.3536	Reactive groups: 0

Topological Properties
Globularity: 0.0352414	Sterimol/B1: 3.21105	Sterimol/B2: 3.44143	Sterimol/B3: 4.38362
Sterimol/B4: 5.18609	Sterimol/L: 18.6581

Surface and Volume Properties
Accessible surface: 579.251	Positive charged surface: 288.1	Negative charged surface: 282.492	Volume: 319.625
Hydrophobic surface: 331.811	Hydrophilic surface: 247.44

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs01011442
CHEMDIV-ZINC06748999