MMsINC Database Search


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MMsINC code: MMs02700426

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1nc2c(cn1)C(=O)CCC2

InChI:

InChI=1/C16H15N3O3/c1-22-14-8-3-2-5-10(14)15(21)19-16-17-9-11-12(18-16)6-4-7-13(11)20/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7049 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.63524	SlogP: 2.25647	Reactive groups: 0

Topological Properties
Globularity: 0.011247	Sterimol/B1: 2.54453	Sterimol/B2: 2.89987	Sterimol/B3: 2.96685
Sterimol/B4: 7.44779	Sterimol/L: 16.0963

Surface and Volume Properties
Accessible surface: 533.321	Positive charged surface: 376.385	Negative charged surface: 156.936	Volume: 274.75
Hydrophobic surface: 425.032	Hydrophilic surface: 108.289

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.