MMsINC Database Search


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MMsINC code: MMs03781489

Type: Neutral
Formula: C₉H₁₂N₂O₄

SMILES:

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

InChI:

InChI=1/C9H12N2O4/c1-6-4-11(5-7(13)2-3-12)9(15)10-8(6)14/h4,12H,2-3,5H2,1H3,(H,10,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.36315 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: -0.33474	SlogP: -0.6065	Reactive groups: 1

Topological Properties
Globularity: 0.0895802	Sterimol/B1: 2.38237	Sterimol/B2: 2.84176	Sterimol/B3: 3.57102
Sterimol/B4: 6.14352	Sterimol/L: 13.162

Surface and Volume Properties
Accessible surface: 416.124	Positive charged surface: 274.253	Negative charged surface: 141.872	Volume: 189.25
Hydrophobic surface: 218.501	Hydrophilic surface: 197.623

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.