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MMsINC code: MMs00846446

Type: Neutral
Formula: C₁₄H₁₉N₅O₅

SMILES:

O1CCN(CC1)Cc1nc2N(C)C(=O)NC(=O)c2n1CC(OC)=O

InChI:

InChI=1/C14H19N5O5/c1-17-12-11(13(21)16-14(17)22)19(8-10(20)23-2)9(15-12)7-18-3-5-24-6-4-18/h3-8H2,1-2H3,(H,16,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1916 kcal/mol

Physical Properties
Molecular Weight: 337.336 g/mol	logS: -1.19724	SlogP: -0.2793	Reactive groups: 1

Topological Properties
Globularity: 0.131239	Sterimol/B1: 2.23229	Sterimol/B2: 2.48307	Sterimol/B3: 4.75273
Sterimol/B4: 10.995	Sterimol/L: 13.9474

Surface and Volume Properties
Accessible surface: 556.265	Positive charged surface: 448.474	Negative charged surface: 107.791	Volume: 296.875
Hydrophobic surface: 378.943	Hydrophilic surface: 177.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00846447
CHEMDIV-ZINC00253074