MMsINC Database Search


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MMsINC code: MMs02738337

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

OC(=O)CCC(=O)Nc1ccc(cc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C16H15N3O4/c20-14(8-9-15(21)22)18-12-6-4-11(5-7-12)16(23)19-13-3-1-2-10-17-13/h1-7,10H,8-9H2,(H,18,20)(H,21,22)(H,17,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6036 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -2.36976	SlogP: 2.1372	Reactive groups: 0

Topological Properties
Globularity: 0.0101648	Sterimol/B1: 2.51233	Sterimol/B2: 3.17734	Sterimol/B3: 3.46282
Sterimol/B4: 4.76522	Sterimol/L: 20.7062

Surface and Volume Properties
Accessible surface: 561.472	Positive charged surface: 348.845	Negative charged surface: 212.627	Volume: 285.625
Hydrophobic surface: 367.499	Hydrophilic surface: 193.973

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02738338
PUBCHEM-ZINC00794586