MMsINC Database Search


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MMsINC code: MMs01272082

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

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

InChI:

InChI=1/C14H16N4O4/c1-8(10(19)16-12(15)21)18-11(20)14(2,17-13(18)22)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,17,22)(H3,15,16,19,21)/t8-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8647 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -2.9639	SlogP: 0.3485	Reactive groups: 0

Topological Properties
Globularity: 0.119599	Sterimol/B1: 2.594	Sterimol/B2: 3.65519	Sterimol/B3: 4.03941
Sterimol/B4: 6.82323	Sterimol/L: 14.0405

Surface and Volume Properties
Accessible surface: 513.481	Positive charged surface: 298.585	Negative charged surface: 214.896	Volume: 271.875
Hydrophobic surface: 261.669	Hydrophilic surface: 251.812

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.