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MMsINC code: MMs02220986

Type: Neutral
Formula: C₁₂H₁₉N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(CN(C)C)C(=O)NC1=O

InChI:

InChI=1/C12H19N3O5/c1-14(2)4-7-5-15(12(19)13-11(7)18)10-3-8(17)9(6-16)20-10/h5,8-10,16-17H,3-4,6H2,1-2H3,(H,13,18,19)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.428 kcal/mol

Physical Properties
Molecular Weight: 285.3 g/mol	logS: -0.18344	SlogP: -1.5481	Reactive groups: 0

Topological Properties
Globularity: 0.0927621	Sterimol/B1: 3.13019	Sterimol/B2: 3.81665	Sterimol/B3: 4.18833
Sterimol/B4: 6.59104	Sterimol/L: 13.2491

Surface and Volume Properties
Accessible surface: 504.444	Positive charged surface: 401.501	Negative charged surface: 102.943	Volume: 257.375
Hydrophobic surface: 291.145	Hydrophilic surface: 213.299

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02220987
NCID-ZINC01557908