MMsINC Database Search


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MMsINC code: MMs00086504

Type: Neutral
Formula: C₁₃H₁₂N₄O₄

SMILES:

O=C1NC(=O)NC=C1NC(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H12N4O4/c1-7(18)15-9-4-2-8(3-5-9)11(19)16-10-6-14-13(21)17-12(10)20/h2-6H,1H3,(H,15,18)(H,16,19)(H2,14,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8074 kcal/mol

Physical Properties
Molecular Weight: 288.263 g/mol	logS: -2.62852	SlogP: 0.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0295296	Sterimol/B1: 2.6854	Sterimol/B2: 3.11568	Sterimol/B3: 3.11929
Sterimol/B4: 4.84348	Sterimol/L: 17.5719

Surface and Volume Properties
Accessible surface: 507.465	Positive charged surface: 286.665	Negative charged surface: 220.799	Volume: 247.125
Hydrophobic surface: 266.243	Hydrophilic surface: 241.222

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