MMsINC Database Search


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MMsINC code: MMs00482511

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N

InChI:

InChI=1/C12H15N3O4/c13-10(16)6-14-11(17)7-15-12(18)19-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,16)(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2219 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.05896	SlogP: -0.2193	Reactive groups: 0

Topological Properties
Globularity: 0.0354759	Sterimol/B1: 2.10043	Sterimol/B2: 3.61715	Sterimol/B3: 3.61872
Sterimol/B4: 5.1377	Sterimol/L: 18.7941

Surface and Volume Properties
Accessible surface: 528.688	Positive charged surface: 338.269	Negative charged surface: 190.419	Volume: 245.125
Hydrophobic surface: 288.559	Hydrophilic surface: 240.129

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.