MMsINC Database Search


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MMsINC code: MMs00964746

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O1c2c(NC(=O)C1CC(=O)Nc1ncccc1C)cccc2

InChI:

InChI=1/C16H15N3O3/c1-10-5-4-8-17-15(10)19-14(20)9-13-16(21)18-11-6-2-3-7-12(11)22-13/h2-8,13H,9H2,1H3,(H,18,21)(H,17,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2958 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.87813	SlogP: 2.11832	Reactive groups: 0

Topological Properties
Globularity: 0.136268	Sterimol/B1: 2.11346	Sterimol/B2: 4.71549	Sterimol/B3: 5.6126
Sterimol/B4: 6.55454	Sterimol/L: 14.4763

Surface and Volume Properties
Accessible surface: 529.912	Positive charged surface: 327.818	Negative charged surface: 202.094	Volume: 273.625
Hydrophobic surface: 408.29	Hydrophilic surface: 121.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.