MMsINC Database Search


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MMsINC code: MMs01645762

Type: Neutral
Formula: C₁₆H₁₃N₃O₅

SMILES:

O(C)c1cc(C(=O)c2cc3c(nc2)N(C)C(=O)NC3=O)c(O)cc1

InChI:

InChI=1/C16H13N3O5/c1-19-14-11(15(22)18-16(19)23)5-8(7-17-14)13(21)10-6-9(24-2)3-4-12(10)20/h3-7,20H,1-2H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8188 kcal/mol

Physical Properties
Molecular Weight: 327.296 g/mol	logS: -2.64627	SlogP: 1.3264	Reactive groups: 0

Topological Properties
Globularity: 0.0824486	Sterimol/B1: 3.05438	Sterimol/B2: 4.35263	Sterimol/B3: 4.67447
Sterimol/B4: 5.20737	Sterimol/L: 15.8255

Surface and Volume Properties
Accessible surface: 533.707	Positive charged surface: 365.544	Negative charged surface: 168.163	Volume: 282.25
Hydrophobic surface: 317.585	Hydrophilic surface: 216.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.