MMsINC Database Search


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MMsINC code: MMs03394198

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

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

InChI:

InChI=1/C16H17N3O5/c1-3-11(12-13(20)18-16(23)19-14(12)21)17-10-7-5-9(6-8-10)15(22)24-4-2/h3,5-8,12,17H,4H2,1-2H3,(H2,18,19,20,21,23)/b11-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6958 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -3.16274	SlogP: 1.1612	Reactive groups: 0

Topological Properties
Globularity: 0.0627835	Sterimol/B1: 3.38662	Sterimol/B2: 4.1168	Sterimol/B3: 4.60692
Sterimol/B4: 5.31392	Sterimol/L: 17.4311

Surface and Volume Properties
Accessible surface: 573.646	Positive charged surface: 340.046	Negative charged surface: 233.6	Volume: 292.875
Hydrophobic surface: 315.154	Hydrophilic surface: 258.492

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.