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MMsINC code: MMs03234778

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O=C1N(C(Cc2[nH]cnc2)C(O)=O)C(=O)C2C1CC(=CC2)C

InChI:

InChI=1/C15H17N3O4/c1-8-2-3-10-11(4-8)14(20)18(13(10)19)12(15(21)22)5-9-6-16-7-17-9/h2,6-7,10-12H,3-5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1546 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -1.03748	SlogP: 0.74667	Reactive groups: 0

Topological Properties
Globularity: 0.146749	Sterimol/B1: 3.44965	Sterimol/B2: 4.50809	Sterimol/B3: 5.06412
Sterimol/B4: 5.83319	Sterimol/L: 13.0837

Surface and Volume Properties
Accessible surface: 500.491	Positive charged surface: 336.567	Negative charged surface: 163.924	Volume: 273.75
Hydrophobic surface: 298.279	Hydrophilic surface: 202.212

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03234779
PUBCHEM-ZINC05296524