MMsINC Database Search


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MMsINC code: MMs02944584

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCc2ccncc2)cc1)CC

InChI:

InChI=1/C17H17N3O4/c1-2-24-17(23)13-3-5-14(6-4-13)20-16(22)15(21)19-11-12-7-9-18-10-8-12/h3-10H,2,11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.221 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -2.97824	SlogP: 1.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0292165	Sterimol/B1: 3.51978	Sterimol/B2: 3.99257	Sterimol/B3: 4.03399
Sterimol/B4: 4.04575	Sterimol/L: 20.6825

Surface and Volume Properties
Accessible surface: 608.328	Positive charged surface: 408.142	Negative charged surface: 200.186	Volume: 304.75
Hydrophobic surface: 429.231	Hydrophilic surface: 179.097

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.