MMsINC Database Search


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MMsINC code: MMs03373743

Type: Neutral
Formula: C₁₄H₂₁N₃O₄

SMILES:

O(CC(O)CN(N=O)C(C)C)c1ccc(cc1)CC(=O)N

InChI:

InChI=1/C14H21N3O4/c1-10(2)17(16-20)8-12(18)9-21-13-5-3-11(4-6-13)7-14(15)19/h3-6,10,12,18H,7-9H2,1-2H3,(H2,15,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7144 kcal/mol

Physical Properties
Molecular Weight: 295.339 g/mol	logS: -2.40102	SlogP: 0.84587	Reactive groups: 0

Topological Properties
Globularity: 0.0386302	Sterimol/B1: 2.46339	Sterimol/B2: 2.48266	Sterimol/B3: 4.97514
Sterimol/B4: 5.03684	Sterimol/L: 18.2883

Surface and Volume Properties
Accessible surface: 553.709	Positive charged surface: 355.985	Negative charged surface: 197.724	Volume: 282.25
Hydrophobic surface: 376.488	Hydrophilic surface: 177.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.