MMsINC Database Search


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MMsINC code: MMs00383771

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCc2cccnc2)cc1)CC

InChI:

InChI=1/C17H17N3O4/c1-2-24-17(23)13-5-7-14(8-6-13)20-16(22)15(21)19-11-12-4-3-9-18-10-12/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)=78.0778 kcal/mol

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

Topological Properties
Globularity: 0.0278377	Sterimol/B1: 3.14652	Sterimol/B2: 3.98787	Sterimol/B3: 4.26431
Sterimol/B4: 4.32742	Sterimol/L: 21.0471

Surface and Volume Properties
Accessible surface: 610.274	Positive charged surface: 405.391	Negative charged surface: 204.882	Volume: 306.75
Hydrophobic surface: 431.544	Hydrophilic surface: 178.73

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.