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MMsINC code: MMs00287173

Type: Ionized
Formula: C₁₂H₁₇N₄O₄+

SMILES:

O=C1NC(CC1)C(=O)NC(Cc1[nH+]c[nH]c1)C(OC)=O

InChI:

InChI=1/C12H16N4O4/c1-20-12(19)9(4-7-5-13-6-14-7)16-11(18)8-2-3-10(17)15-8/h5-6,8-9H,2-4H2,1H3,(H,13,14)(H,15,17)(H,16,18)/p+1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5105 kcal/mol

Physical Properties
Molecular Weight: 281.292 g/mol	logS: -1.1385	SlogP: -1.69233	Reactive groups: 0

Topological Properties
Globularity: 0.0741436	Sterimol/B1: 2.16727	Sterimol/B2: 2.58162	Sterimol/B3: 3.61733
Sterimol/B4: 9.16807	Sterimol/L: 13.7159

Surface and Volume Properties
Accessible surface: 515.393	Positive charged surface: 414.739	Negative charged surface: 100.653	Volume: 254.875
Hydrophobic surface: 283.504	Hydrophilic surface: 231.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00287172
ASINEX-ZINC03155558