MMsINC Database Search


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MMsINC code: MMs02440588

Type: Ionized
Formula: C₈H₁₃N₂O₃-

SMILES:

O=C1N(CC(=O)[O-])C(NC1C)(C)C

InChI:

InChI=1/C8H14N2O3/c1-5-7(13)10(4-6(11)12)8(2,3)9-5/h5,9H,4H2,1-3H3,(H,11,12)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6207 kcal/mol

Physical Properties
Molecular Weight: 185.203 g/mol	logS: -0.86678	SlogP: -1.7073	Reactive groups: 0

Topological Properties
Globularity: 0.273914	Sterimol/B1: 3.49399	Sterimol/B2: 3.80682	Sterimol/B3: 3.85541
Sterimol/B4: 4.42521	Sterimol/L: 10.9128

Surface and Volume Properties
Accessible surface: 364.238	Positive charged surface: 221.602	Negative charged surface: 142.635	Volume: 173.875
Hydrophobic surface: 184.961	Hydrophilic surface: 179.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02440587
NCID-ZINC05104245