MMsINC Database Search


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MMsINC code: MMs02504179

Type: Neutral
Formula: C₁₂H₁₉N₃O₄

SMILES:

O1C(CO)C(N(C)C)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C12H19N3O4/c1-7-5-15(12(18)13-11(7)17)10-4-8(14(2)3)9(6-16)19-10/h5,8-10,16H,4,6H2,1-3H3,(H,13,17,18)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5644 kcal/mol

Physical Properties
Molecular Weight: 269.301 g/mol	logS: -0.39334	SlogP: -0.5205	Reactive groups: 0

Topological Properties
Globularity: 0.207383	Sterimol/B1: 3.22092	Sterimol/B2: 3.44205	Sterimol/B3: 4.8576
Sterimol/B4: 6.05261	Sterimol/L: 12.2436

Surface and Volume Properties
Accessible surface: 474.809	Positive charged surface: 359.223	Negative charged surface: 115.586	Volume: 247.25
Hydrophobic surface: 305.162	Hydrophilic surface: 169.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02504180
NCID-ZINC05833740