MMsINC Database Search


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MMsINC code: MMs03406735

Type: Neutral
Formula: C₈H₁₂N₂O₃

SMILES:

O=C1N(CC(C)C)C(=O)NC(=O)C1

InChI:

InChI=1/C8H12N2O3/c1-5(2)4-10-7(12)3-6(11)9-8(10)13/h5H,3-4H2,1-2H3,(H,9,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.3853 kcal/mol

Physical Properties
Molecular Weight: 184.195 g/mol	logS: -1.03447	SlogP: 0.1109	Reactive groups: 0

Topological Properties
Globularity: 0.118355	Sterimol/B1: 3.09816	Sterimol/B2: 3.13975	Sterimol/B3: 3.66592
Sterimol/B4: 4.09093	Sterimol/L: 11.4845

Surface and Volume Properties
Accessible surface: 356.857	Positive charged surface: 225.998	Negative charged surface: 130.859	Volume: 168.375
Hydrophobic surface: 175.032	Hydrophilic surface: 181.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.