MMsINC Database Search


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MMsINC code: MMs00454752

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(CC)C(=O)NC(=O)N(c1ccccc1)c1ncccc1

InChI:

InChI=1/C15H15N3O3/c1-2-21-15(20)17-14(19)18(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-11H,2H2,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2698 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.99052	SlogP: 3.0858	Reactive groups: 0

Topological Properties
Globularity: 0.061503	Sterimol/B1: 3.33737	Sterimol/B2: 3.82141	Sterimol/B3: 5.15733
Sterimol/B4: 6.83269	Sterimol/L: 15.5379

Surface and Volume Properties
Accessible surface: 535.793	Positive charged surface: 344.563	Negative charged surface: 191.23	Volume: 266.75
Hydrophobic surface: 431.508	Hydrophilic surface: 104.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.