MMsINC Database Search


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MMsINC code: MMs00093381

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(Cc1cc(nc(Nc2ccccc2C)c1C#N)C)C

InChI:

InChI=1/C16H17N3O/c1-11-6-4-5-7-15(11)19-16-14(9-17)13(10-20-3)8-12(2)18-16/h4-8H,10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4431 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -2.99931	SlogP: 3.72652	Reactive groups: 0

Topological Properties
Globularity: 0.0336901	Sterimol/B1: 2.55754	Sterimol/B2: 3.07031	Sterimol/B3: 3.57975
Sterimol/B4: 7.5391	Sterimol/L: 15.5718

Surface and Volume Properties
Accessible surface: 524.43	Positive charged surface: 344.37	Negative charged surface: 180.059	Volume: 272.625
Hydrophobic surface: 441.923	Hydrophilic surface: 82.507

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.