MMsINC Database Search


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MMsINC code: MMs01861397

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NC)-c1ccc(cc1)C

InChI:

InChI=1/C17H15N3O2/c1-11-7-9-12(10-8-11)15-19-17(22-20-15)14-6-4-3-5-13(14)16(21)18-2/h3-10H,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.199 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -6.65762	SlogP: 3.07162	Reactive groups: 0

Topological Properties
Globularity: 0.0388623	Sterimol/B1: 2.60148	Sterimol/B2: 4.03937	Sterimol/B3: 5.22525
Sterimol/B4: 5.7504	Sterimol/L: 15.9769

Surface and Volume Properties
Accessible surface: 544.4	Positive charged surface: 335.72	Negative charged surface: 208.68	Volume: 281.5
Hydrophobic surface: 470.304	Hydrophilic surface: 74.096

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.