MMsINC Database Search


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MMsINC code: MMs00425892

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C(C)C)c1ccc(cc1CC=1C(=O)N=C(NC=1O)N)C(=O)C

InChI:

InChI=1/C16H19N3O4/c1-8(2)23-13-5-4-10(9(3)20)6-11(13)7-12-14(21)18-16(17)19-15(12)22/h4-6,8H,7H2,1-3H3,(H4,17,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7397 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.43313	SlogP: 1.43297	Reactive groups: 0

Topological Properties
Globularity: 0.141449	Sterimol/B1: 2.33542	Sterimol/B2: 3.05217	Sterimol/B3: 4.45967
Sterimol/B4: 9.74077	Sterimol/L: 13.6918

Surface and Volume Properties
Accessible surface: 542.461	Positive charged surface: 374.579	Negative charged surface: 167.882	Volume: 293.875
Hydrophobic surface: 295.353	Hydrophilic surface: 247.108

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: no related molecules available.