MMsINC Database Search


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MMsINC code: MMs02654586

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

o1nc(nc1-c1ccccc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-16(18-12-13-7-3-1-4-8-13)11-15-19-17(22-20-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.836 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -5.15923	SlogP: 2.86187	Reactive groups: 0

Topological Properties
Globularity: 0.024695	Sterimol/B1: 3.23285	Sterimol/B2: 3.39803	Sterimol/B3: 3.80119
Sterimol/B4: 4.69138	Sterimol/L: 19.2737

Surface and Volume Properties
Accessible surface: 569.598	Positive charged surface: 320.266	Negative charged surface: 249.331	Volume: 283.375
Hydrophobic surface: 467.44	Hydrophilic surface: 102.158

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.