MMsINC Database Search


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MMsINC code: MMs02861387

Type: Ionized
Formula: C₆H₁₃N₂O₂-

SMILES:

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

InChI:

InChI=1/C6H14N2O2/c1-4(2)3-5(8-7)6(9)10/h4-5,8H,3,7H2,1-2H3,(H,9,10)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4065 kcal/mol

Physical Properties
Molecular Weight: 145.182 g/mol	logS: -1.07754	SlogP: -1.3857	Reactive groups: 0

Topological Properties
Globularity: 0.26417	Sterimol/B1: 2.34708	Sterimol/B2: 2.79446	Sterimol/B3: 4.25011
Sterimol/B4: 4.46441	Sterimol/L: 9.56214

Surface and Volume Properties
Accessible surface: 334.88	Positive charged surface: 215.692	Negative charged surface: 119.188	Volume: 146.5
Hydrophobic surface: 144.677	Hydrophilic surface: 190.203

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

search links for this molecule:

Parent related molecule:

MMs02861386
PUBCHEM-ZINC02036658