MMsINC Database Search


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MMsINC code: MMs02320961

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7819 kcal/mol

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

Topological Properties
Globularity: 0.179852	Sterimol/B1: 2.56565	Sterimol/B2: 3.5215	Sterimol/B3: 3.91244
Sterimol/B4: 4.05714	Sterimol/L: 9.82723

Surface and Volume Properties
Accessible surface: 329.512	Positive charged surface: 210.464	Negative charged surface: 119.048	Volume: 148.375
Hydrophobic surface: 140.218	Hydrophilic surface: 189.294

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:

MMs02320960
NCID-ZINC01688372