MMsINC Database Search


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MMsINC code: MMs02513552

Type: Neutral
Formula: C₁₁H₁₅N₃O₅

SMILES:

O1C(CO)/C(=N\OC)/CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H15N3O5/c1-6-4-14(11(17)12-10(6)16)9-3-7(13-18-2)8(5-15)19-9/h4,8-9,15H,3,5H2,1-2H3,(H,12,16,17)/b13-7+/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5622 kcal/mol

Physical Properties
Molecular Weight: 269.257 g/mol	logS: -0.7345	SlogP: -0.4483	Reactive groups: 0

Topological Properties
Globularity: 0.290115	Sterimol/B1: 2.41807	Sterimol/B2: 4.6898	Sterimol/B3: 5.90832
Sterimol/B4: 6.17021	Sterimol/L: 12.2018

Surface and Volume Properties
Accessible surface: 484.143	Positive charged surface: 343.449	Negative charged surface: 140.693	Volume: 233.875
Hydrophobic surface: 287.352	Hydrophilic surface: 196.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.