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MMsINC code: MMs01329650

Type: Neutral
Formula: C₁₅H₁₆N₄O₅

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)NC(=O)NC(C)C

InChI:

InChI=1/C15H16N4O5/c1-8(2)16-15(24)17-11(20)7-19-13(21)10-6-4-3-5-9(10)12(18-19)14(22)23/h3-6,8H,7H2,1-2H3,(H,22,23)(H2,16,17,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7631 kcal/mol

Physical Properties
Molecular Weight: 332.316 g/mol	logS: -3.13682	SlogP: 0.1653	Reactive groups: 0

Topological Properties
Globularity: 0.0542384	Sterimol/B1: 2.25805	Sterimol/B2: 4.76033	Sterimol/B3: 4.91267
Sterimol/B4: 5.90118	Sterimol/L: 17.386

Surface and Volume Properties
Accessible surface: 576.968	Positive charged surface: 359.279	Negative charged surface: 217.689	Volume: 292
Hydrophobic surface: 297.936	Hydrophilic surface: 279.032

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01329651
ENAMINE-ZINC03249252