MMsINC Database Search


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MMsINC code: MMs01456609

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

O=C1N(CC(=O)NC(=O)NC)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C14H16N4O4/c1-14(9-6-4-3-5-7-9)11(20)18(13(22)17-14)8-10(19)16-12(21)15-2/h3-7H,8H2,1-2H3,(H,17,22)(H2,15,16,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8322 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -2.5307	SlogP: 0.2207	Reactive groups: 0

Topological Properties
Globularity: 0.0680394	Sterimol/B1: 2.2146	Sterimol/B2: 2.37264	Sterimol/B3: 5.72894
Sterimol/B4: 5.91112	Sterimol/L: 17.5877

Surface and Volume Properties
Accessible surface: 533.016	Positive charged surface: 341.117	Negative charged surface: 191.899	Volume: 272
Hydrophobic surface: 327.601	Hydrophilic surface: 205.415

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.