MMsINC Database Search


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MMsINC code: MMs01406227

Type: Neutral
Formula: C₁₆H₁₅N₃O₅

SMILES:

O(C(=O)c1ncc(nc1)C)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C16H15N3O5/c1-10-7-18-13(8-17-10)16(22)24-9-14(20)19-12-6-4-3-5-11(12)15(21)23-2/h3-8H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.192 kcal/mol

Physical Properties
Molecular Weight: 329.312 g/mol	logS: -2.0948	SlogP: 1.36712	Reactive groups: 0

Topological Properties
Globularity: 0.0165281	Sterimol/B1: 2.34789	Sterimol/B2: 3.69458	Sterimol/B3: 5.14317
Sterimol/B4: 5.15295	Sterimol/L: 18.8494

Surface and Volume Properties
Accessible surface: 591.035	Positive charged surface: 414.021	Negative charged surface: 177.014	Volume: 295.125
Hydrophobic surface: 451.136	Hydrophilic surface: 139.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.