MMsINC Database Search


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MMsINC code: MMs00482200

Type: Neutral
Formula: C₁₃H₁₅N₃O₅

SMILES:

OC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C13H15N3O5/c17-10(15-8-12(19)20)6-14-11(18)7-16-13(21)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,18)(H,15,17)(H,16,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.486 kcal/mol

Physical Properties
Molecular Weight: 293.279 g/mol	logS: -1.87199	SlogP: -1.2666	Reactive groups: 0

Topological Properties
Globularity: 0.00495591	Sterimol/B1: 2.37405	Sterimol/B2: 2.37647	Sterimol/B3: 3.26566
Sterimol/B4: 5.06731	Sterimol/L: 20.2291

Surface and Volume Properties
Accessible surface: 551.801	Positive charged surface: 333.022	Negative charged surface: 218.778	Volume: 260.25
Hydrophobic surface: 291.282	Hydrophilic surface: 260.519

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00482201
BACHEM-ZINC01569735