MMsINC Database Search


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MMsINC code: MMs03294151

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H17N3O4/c1-24-14-9-5-8-13(10-14)15(21)19-20-17(23)16(22)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,18,22)(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9486 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.80635	SlogP: 1.039	Reactive groups: 0

Topological Properties
Globularity: 0.0204911	Sterimol/B1: 3.6162	Sterimol/B2: 3.61863	Sterimol/B3: 4.15399
Sterimol/B4: 4.45205	Sterimol/L: 21.3083

Surface and Volume Properties
Accessible surface: 605.523	Positive charged surface: 362.735	Negative charged surface: 242.789	Volume: 305
Hydrophobic surface: 438.806	Hydrophilic surface: 166.717

Pharmacophoric Properties
Hydrogen bond donors: 3	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.