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MMsINC code: MMs02548760

Type: Neutral
Formula: C₁₆H₂₁N₅O₅

SMILES:

O(C(C)(C)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1nc(n(c1)C)C(O)=O

InChI:

InChI=1/C16H21N5O5/c1-16(2,3)26-15(25)17-9-6-10(20(4)7-9)13(22)19-11-8-21(5)12(18-11)14(23)24/h6-8H,1-5H3,(H,17,25)(H,19,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.288 kcal/mol

Physical Properties
Molecular Weight: 363.374 g/mol	logS: -1.71627	SlogP: 2.7745	Reactive groups: 0

Topological Properties
Globularity: 0.0245793	Sterimol/B1: 2.41138	Sterimol/B2: 4.56178	Sterimol/B3: 4.82962
Sterimol/B4: 8.55066	Sterimol/L: 17.6699

Surface and Volume Properties
Accessible surface: 636.991	Positive charged surface: 451.902	Negative charged surface: 185.089	Volume: 330.75
Hydrophobic surface: 344.111	Hydrophilic surface: 292.88

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02548761
OAKWOOD-ZINC04243575