MMsINC Database Search


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MMsINC code: MMs02320955

Type: Ionized
Formula: C₆H₁₃N₂O₂-

SMILES:

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

InChI:

InChI=1/C6H14N2O2/c1-3-4(2)5(8-7)6(9)10/h4-5,8H,3,7H2,1-2H3,(H,9,10)/p-1/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8542 kcal/mol

Physical Properties
Molecular Weight: 145.182 g/mol	logS: -0.76409	SlogP: -1.3857	Reactive groups: 0

Topological Properties
Globularity: 0.230513	Sterimol/B1: 3.00982	Sterimol/B2: 3.69759	Sterimol/B3: 3.75808
Sterimol/B4: 4.46829	Sterimol/L: 9.84009

Surface and Volume Properties
Accessible surface: 333.145	Positive charged surface: 210.902	Negative charged surface: 122.243	Volume: 147.125
Hydrophobic surface: 142.877	Hydrophilic surface: 190.268

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02320954
NCID-ZINC01688369