MMsINC Database Search


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MMsINC code: MMs00026126

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(C(=O)C1N(CCN(C1)C(=O)c1ccc(cc1)C#N)C(=O)C)C

InChI:

InChI=1/C16H17N3O4/c1-11(20)19-8-7-18(10-14(19)16(22)23-2)15(21)13-5-3-12(9-17)4-6-13/h3-6,14H,7-8,10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.845 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.4069	SlogP: 0.404184	Reactive groups: 0

Topological Properties
Globularity: 0.067299	Sterimol/B1: 1.98845	Sterimol/B2: 3.04031	Sterimol/B3: 3.69764
Sterimol/B4: 7.63596	Sterimol/L: 17.1291

Surface and Volume Properties
Accessible surface: 544.622	Positive charged surface: 354.526	Negative charged surface: 190.096	Volume: 291.125
Hydrophobic surface: 382.907	Hydrophilic surface: 161.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.