MMsINC Database Search


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MMsINC code: MMs01708945

Type: Tautomer
Formula: C₁₅H₁₇N₃O₃

SMILES:

OC(=O)CCCC(=O)Nc1n(ncc1)Cc1ccccc1

InChI:

InChI=1/C15H17N3O3/c19-14(7-4-8-15(20)21)17-13-9-10-16-18(13)11-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4906 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -1.95763	SlogP: 2.3912	Reactive groups: 0

Topological Properties
Globularity: 0.0550947	Sterimol/B1: 2.097	Sterimol/B2: 2.43447	Sterimol/B3: 4.52616
Sterimol/B4: 8.28316	Sterimol/L: 16.9875

Surface and Volume Properties
Accessible surface: 541.562	Positive charged surface: 343.149	Negative charged surface: 198.413	Volume: 273.75
Hydrophobic surface: 388.855	Hydrophilic surface: 152.707

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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Parent related molecule:

MMs01708944
ENAMINE-ZINC06880608