MMsINC Database Search


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MMsINC code: MMs03765277

Type: Neutral
Formula: C₁₀H₁₆N₂O₄

SMILES:

O=C1NC(=O)N(C=C1C)CC(CCO)CO

InChI:

InChI=1/C10H16N2O4/c1-7-4-12(10(16)11-9(7)15)5-8(6-14)2-3-13/h4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5677 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -0.19703	SlogP: -0.5671	Reactive groups: 0

Topological Properties
Globularity: 0.0910058	Sterimol/B1: 2.40251	Sterimol/B2: 3.01704	Sterimol/B3: 3.25085
Sterimol/B4: 6.0464	Sterimol/L: 13.4112

Surface and Volume Properties
Accessible surface: 426.279	Positive charged surface: 303.048	Negative charged surface: 123.231	Volume: 209.75
Hydrophobic surface: 233.3	Hydrophilic surface: 192.979

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.