MMsINC Database Search


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MMsINC code: MMs00589038

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13N3O4/c18-15(22)10-5-7-11(8-6-10)19-14(21)9-20-16(23)12-3-1-2-4-13(12)17(20)24/h1-8H,9H2,(H2,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7713 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -4.18328	SlogP: 1.0202	Reactive groups: 0

Topological Properties
Globularity: 0.0579744	Sterimol/B1: 2.7269	Sterimol/B2: 3.99536	Sterimol/B3: 4.19559
Sterimol/B4: 6.09856	Sterimol/L: 17.0185

Surface and Volume Properties
Accessible surface: 557.525	Positive charged surface: 305.479	Negative charged surface: 252.046	Volume: 285.875
Hydrophobic surface: 332.087	Hydrophilic surface: 225.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.