MMsINC Database Search


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MMsINC code: MMs02350571

Type: Neutral
Formula: C₇H₁₀N₂O₃

SMILES:

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

InChI:

InChI=1/C7H10N2O3/c1-2-3-9-6(11)4-5(10)8-7(9)12/h2-4H2,1H3,(H,8,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.4142 kcal/mol

Physical Properties
Molecular Weight: 170.168 g/mol	logS: -0.8327	SlogP: -0.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0834896	Sterimol/B1: 2.41793	Sterimol/B2: 3.01848	Sterimol/B3: 3.92537
Sterimol/B4: 3.98326	Sterimol/L: 11.4579

Surface and Volume Properties
Accessible surface: 341.117	Positive charged surface: 213.705	Negative charged surface: 127.412	Volume: 149.125
Hydrophobic surface: 165.214	Hydrophilic surface: 175.903

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.