MMsINC Database Search


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MMsINC code: MMs00482094

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)Cc1[nH]cnc1

InChI:

InChI=1/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8026 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.11336	SlogP: 0.83537	Reactive groups: 0

Topological Properties
Globularity: 0.135155	Sterimol/B1: 3.33202	Sterimol/B2: 3.94514	Sterimol/B3: 4.48531
Sterimol/B4: 6.1765	Sterimol/L: 12.5582

Surface and Volume Properties
Accessible surface: 477.02	Positive charged surface: 298.514	Negative charged surface: 178.506	Volume: 239.5
Hydrophobic surface: 312.524	Hydrophilic surface: 164.496

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.