MMsINC Database Search


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MMsINC code: MMs01915774

Type: Neutral
Formula: C₁₅H₁₅N₃O₅

SMILES:

O=C1NC(=O)NC(=O)C1=C(Nc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C15H15N3O5/c1-3-23-14(21)9-4-6-10(7-5-9)16-8(2)11-12(19)17-15(22)18-13(11)20/h4-7,16H,3H2,1-2H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1695 kcal/mol

Physical Properties
Molecular Weight: 317.301 g/mol	logS: -3.41585	SlogP: 0.9152	Reactive groups: 0

Topological Properties
Globularity: 0.0816506	Sterimol/B1: 2.03595	Sterimol/B2: 3.4198	Sterimol/B3: 4.84365
Sterimol/B4: 6.67317	Sterimol/L: 17.1256

Surface and Volume Properties
Accessible surface: 545.25	Positive charged surface: 333.739	Negative charged surface: 211.511	Volume: 280.125
Hydrophobic surface: 292.685	Hydrophilic surface: 252.565

Pharmacophoric Properties
Hydrogen bond donors: 3	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.