MMsINC Database Search


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MMsINC code: MMs03033111

Type: Neutral
Formula: C₇H₁₀N₂O₄

SMILES:

O=C1NC(=O)N(C=C1)COCCO

InChI:

InChI=1/C7H10N2O4/c10-3-4-13-5-9-2-1-6(11)8-7(9)12/h1-2,10H,3-5H2,(H,8,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.37815 kcal/mol

Physical Properties
Molecular Weight: 186.167 g/mol	logS: 0.04734	SlogP: -0.9817	Reactive groups: 0

Topological Properties
Globularity: 0.204612	Sterimol/B1: 2.2316	Sterimol/B2: 2.80906	Sterimol/B3: 4.25586
Sterimol/B4: 5.00913	Sterimol/L: 11.2047

Surface and Volume Properties
Accessible surface: 370.412	Positive charged surface: 249.861	Negative charged surface: 120.55	Volume: 160.875
Hydrophobic surface: 178.14	Hydrophilic surface: 192.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.