MMsINC Database Search


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MMsINC code: MMs02337867

Type: Neutral
Formula: C₁₀H₁₆N₂O₃

SMILES:

O=C1NC(=O)N(C=C1C)CCCCCO

InChI:

InChI=1/C10H16N2O3/c1-8-7-12(5-3-2-4-6-13)10(15)11-9(8)14/h7,13H,2-6H2,1H3,(H,11,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.7981 kcal/mol

Physical Properties
Molecular Weight: 212.249 g/mol	logS: -0.72678	SlogP: 0.6046	Reactive groups: 0

Topological Properties
Globularity: 0.0575073	Sterimol/B1: 2.36026	Sterimol/B2: 2.72445	Sterimol/B3: 3.44661
Sterimol/B4: 6.21303	Sterimol/L: 14.6973

Surface and Volume Properties
Accessible surface: 446.042	Positive charged surface: 315.795	Negative charged surface: 130.247	Volume: 206.5
Hydrophobic surface: 279.716	Hydrophilic surface: 166.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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.