MMsINC Database Search


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MMsINC code: MMs03939879

Type: Ionized
Formula: C₁₉H₁₄N₃O₅-

SMILES:

O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C\Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H15N3O5/c1-11-6-8-12(9-7-11)22-17(24)14(16(23)21-19(22)27)10-20-15-5-3-2-4-13(15)18(25)26/h2-10,20H,1H3,(H,25,26)(H,21,23,27)/p-1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5904 kcal/mol

Physical Properties
Molecular Weight: 364.337 g/mol	logS: -4.82239	SlogP: 0.93732	Reactive groups: 0

Topological Properties
Globularity: 0.00929805	Sterimol/B1: 2.64622	Sterimol/B2: 2.65515	Sterimol/B3: 3.37899
Sterimol/B4: 8.18954	Sterimol/L: 17.3513

Surface and Volume Properties
Accessible surface: 591.459	Positive charged surface: 296.862	Negative charged surface: 294.597	Volume: 323.75
Hydrophobic surface: 385.401	Hydrophilic surface: 206.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03939878
SPECS-ZINC04619183