MMsINC Database Search


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MMsINC code: MMs02014129

Type: Neutral
Formula: C₁₉H₁₃N₃O₅

SMILES:

O=C1N(C(=O)CC1)c1cc(ccc1)C(=O)Nc1c2c(ccc1)C(=O)NC2=O

InChI:

InChI=1/C19H13N3O5/c23-14-7-8-15(24)22(14)11-4-1-3-10(9-11)17(25)20-13-6-2-5-12-16(13)19(27)21-18(12)26/h1-6,9H,7-8H2,(H,20,25)(H,21,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2499 kcal/mol

Physical Properties
Molecular Weight: 363.329 g/mol	logS: -4.4068	SlogP: 1.4759	Reactive groups: 0

Topological Properties
Globularity: 0.0335861	Sterimol/B1: 2.19008	Sterimol/B2: 2.48888	Sterimol/B3: 4.59433
Sterimol/B4: 7.51525	Sterimol/L: 18.0051

Surface and Volume Properties
Accessible surface: 583.096	Positive charged surface: 309.83	Negative charged surface: 273.267	Volume: 311
Hydrophobic surface: 343.836	Hydrophilic surface: 239.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.