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MMsINC code: MMs03826445

Type: Neutral
Formula: C₁₆H₁₆N₄O₅

SMILES:

Oc1ccc(cc1)\C=C/1\N=C(N(CC(O)=O)C\1=O)C(=N)CCC(=O)N

InChI:

InChI=1/C16H16N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,17,21H,5-6,8H2,(H2,18,22)(H,23,24)/b12-7+,17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.953 kcal/mol

Physical Properties
Molecular Weight: 344.327 g/mol	logS: -2.83571	SlogP: 0.34367	Reactive groups: 1

Topological Properties
Globularity: 0.0426933	Sterimol/B1: 2.43928	Sterimol/B2: 4.33719	Sterimol/B3: 4.52836
Sterimol/B4: 6.7053	Sterimol/L: 18.0627

Surface and Volume Properties
Accessible surface: 586.521	Positive charged surface: 370.529	Negative charged surface: 215.993	Volume: 302
Hydrophobic surface: 263.385	Hydrophilic surface: 323.136

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03826446
PUBCHEM-ZINC06622502