MMsINC Database Search


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MMsINC code: MMs00713908

Type: Neutral
Formula: C₁₄H₁₅N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)NC1

InChI:

InChI=1/C14H15N3O5/c1-2-22-13(20)9-3-5-10(6-4-9)16-11(18)8-17-12(19)7-15-14(17)21/h3-6H,2,7-8H2,1H3,(H,15,21)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.853 kcal/mol

Physical Properties
Molecular Weight: 305.29 g/mol	logS: -2.73986	SlogP: 0.3536	Reactive groups: 0

Topological Properties
Globularity: 0.0370714	Sterimol/B1: 3.30994	Sterimol/B2: 3.95786	Sterimol/B3: 4.04516
Sterimol/B4: 4.33814	Sterimol/L: 18.4572

Surface and Volume Properties
Accessible surface: 552.346	Positive charged surface: 363.912	Negative charged surface: 188.434	Volume: 269.25
Hydrophobic surface: 313.018	Hydrophilic surface: 239.328

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.