MMsINC Database Search


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MMsINC code: MMs02712853

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)Nc1ncc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0343 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.84737	SlogP: 2.82062	Reactive groups: 0

Topological Properties
Globularity: 0.0220305	Sterimol/B1: 2.50652	Sterimol/B2: 3.18782	Sterimol/B3: 5.01209
Sterimol/B4: 5.39699	Sterimol/L: 16.3399

Surface and Volume Properties
Accessible surface: 537.624	Positive charged surface: 371.271	Negative charged surface: 166.353	Volume: 268.375
Hydrophobic surface: 442.456	Hydrophilic surface: 95.168

Pharmacophoric Properties
Hydrogen bond donors: 2	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.