MMsINC Database Search


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MMsINC code: MMs00007772

Type: Neutral
Formula: C₈H₁₄N₂O₂

SMILES:

O=C1NCC(=O)NC1C(C)(C)C

InChI:

InChI=1/C8H14N2O2/c1-8(2,3)6-7(12)9-4-5(11)10-6/h6H,4H2,1-3H3,(H,9,12)(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4616 kcal/mol

Physical Properties
Molecular Weight: 170.212 g/mol	logS: -1.01704	SlogP: -0.3529	Reactive groups: 0

Topological Properties
Globularity: 0.296492	Sterimol/B1: 2.82206	Sterimol/B2: 3.41048	Sterimol/B3: 3.76354
Sterimol/B4: 5.21714	Sterimol/L: 9.41407

Surface and Volume Properties
Accessible surface: 340.599	Positive charged surface: 226.899	Negative charged surface: 113.7	Volume: 165
Hydrophobic surface: 158.212	Hydrophilic surface: 182.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.