MMsINC Database Search


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MMsINC code: MMs02512585

Type: Neutral
Formula: C₁₃H₁₉N₃O₅

SMILES:

O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(O)C1(C)C

InChI:

InChI=1/C13H19N3O5/c1-7-5-15(12(18)14-11(7)17)10-4-8-9(21-10)6-20-13(2,3)16(8)19/h5,8-10,19H,4,6H2,1-3H3,(H,14,17,18)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6828 kcal/mol

Physical Properties
Molecular Weight: 297.311 g/mol	logS: -1.27018	SlogP: 0.3831	Reactive groups: 0

Topological Properties
Globularity: 0.163136	Sterimol/B1: 2.21788	Sterimol/B2: 3.95255	Sterimol/B3: 4.16834
Sterimol/B4: 6.54495	Sterimol/L: 13.3675

Surface and Volume Properties
Accessible surface: 484.706	Positive charged surface: 320.287	Negative charged surface: 164.42	Volume: 261.75
Hydrophobic surface: 283.93	Hydrophilic surface: 200.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.