MMsINC Database Search


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MMsINC code: MMs00964749

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2997 kcal/mol

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

Topological Properties
Globularity: 0.136184	Sterimol/B1: 2.09978	Sterimol/B2: 4.71629	Sterimol/B3: 5.60958
Sterimol/B4: 6.55167	Sterimol/L: 14.4825

Surface and Volume Properties
Accessible surface: 530.432	Positive charged surface: 328.903	Negative charged surface: 201.529	Volume: 273.625
Hydrophobic surface: 408.307	Hydrophilic surface: 122.125

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.