MMsINC Database Search


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MMsINC code: MMs00172188

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N(C)C)c1cccnc1

InChI:

InChI=1/C15H15N3O2/c1-18(2)15(20)11-5-7-13(8-6-11)17-14(19)12-4-3-9-16-10-12/h3-10H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.85 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.13687	SlogP: 2.0357	Reactive groups: 0

Topological Properties
Globularity: 0.0406333	Sterimol/B1: 3.04976	Sterimol/B2: 3.40128	Sterimol/B3: 3.63643
Sterimol/B4: 3.97307	Sterimol/L: 17.2958

Surface and Volume Properties
Accessible surface: 508.477	Positive charged surface: 357.683	Negative charged surface: 150.794	Volume: 258.25
Hydrophobic surface: 418.492	Hydrophilic surface: 89.985

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.