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PUBCHEM-ZINC02016479

MMsINC code: MMs02852551

Type: Ionized
Formula: C₅H₁₁N₂O₂-

SMILES:

O=C([O-])C(NN)C(C)C

InChI:

InChI=1/C5H12N2O2/c1-3(2)4(7-6)5(8)9/h3-4,7H,6H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9097 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 131.155 g/mol	logS: -0.24887	SlogP: -1.7758	Reactive groups: 0

Topological Properties
Globularity: 0.345979	Sterimol/B1: 2.1192	Sterimol/B2: 2.63269	Sterimol/B3: 3.81198
Sterimol/B4: 5.77583	Sterimol/L: 8.09297

Surface and Volume Properties
Accessible surface: 305.585	Positive charged surface: 190.032	Negative charged surface: 115.552	Volume: 130.625
Hydrophobic surface: 118.799	Hydrophilic surface: 186.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02852550
PUBCHEM-ZINC02016479