MMsINC Database Search


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MMsINC code: MMs01995680

Type: Neutral
Formula: C₁₄H₁₅N₃O₅

SMILES:

O=C1NC(=O)NC1CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C14H15N3O5/c1-2-22-13(20)8-3-5-9(6-4-8)15-11(18)7-10-12(19)17-14(21)16-10/h3-6,10H,2,7H2,1H3,(H,15,18)(H2,16,17,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2961 kcal/mol

Physical Properties
Molecular Weight: 305.29 g/mol	logS: -2.72777	SlogP: 0.3999	Reactive groups: 0

Topological Properties
Globularity: 0.0448879	Sterimol/B1: 3.47951	Sterimol/B2: 3.61656	Sterimol/B3: 4.04385
Sterimol/B4: 4.06892	Sterimol/L: 18.6429

Surface and Volume Properties
Accessible surface: 544.953	Positive charged surface: 338.852	Negative charged surface: 206.101	Volume: 268
Hydrophobic surface: 290.133	Hydrophilic surface: 254.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.