MMsINC Database Search


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MMsINC code: MMs02230619

Type: Neutral
Formula: C₁₃H₁₉N₃O₄

SMILES:

Oc1c(N)cc(cc1N)CC(NC(=O)C)C(OCC)=O

InChI:

InChI=1/C13H19N3O4/c1-3-20-13(19)11(16-7(2)17)6-8-4-9(14)12(18)10(15)5-8/h4-5,11,18H,3,6,14-15H2,1-2H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4845 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -1.41503	SlogP: 0.16687	Reactive groups: 0

Topological Properties
Globularity: 0.0503314	Sterimol/B1: 2.98362	Sterimol/B2: 3.13838	Sterimol/B3: 3.5082
Sterimol/B4: 7.93936	Sterimol/L: 14.928

Surface and Volume Properties
Accessible surface: 527.601	Positive charged surface: 377.412	Negative charged surface: 150.189	Volume: 261.5
Hydrophobic surface: 287.761	Hydrophilic surface: 239.84

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.