MMsINC Database Search


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MMsINC code: MMs00529488

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O=C(NCC(=O)NCC(=O)NC)c1ccccc1

InChI:

InChI=1/C12H15N3O3/c1-13-10(16)7-14-11(17)8-15-12(18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,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)=49.2916 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -1.87615	SlogP: -0.7214	Reactive groups: 0

Topological Properties
Globularity: 0.00661841	Sterimol/B1: 2.37564	Sterimol/B2: 2.3757	Sterimol/B3: 4.00475
Sterimol/B4: 4.22426	Sterimol/L: 18.1633

Surface and Volume Properties
Accessible surface: 510.081	Positive charged surface: 339.639	Negative charged surface: 170.442	Volume: 236.5
Hydrophobic surface: 350.866	Hydrophilic surface: 159.215

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.