MMsINC Database Search


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MMsINC code: MMs00278924

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(CC)c1ccc(Nc2nc(cc(C)c2C#N)C)cc1

InChI:

InChI=1/C16H17N3O/c1-4-20-14-7-5-13(6-8-14)19-16-15(10-17)11(2)9-12(3)18-16/h5-9H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7778 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.57415	SlogP: 3.71242	Reactive groups: 0

Topological Properties
Globularity: 0.0310723	Sterimol/B1: 2.74609	Sterimol/B2: 3.35634	Sterimol/B3: 4.47863
Sterimol/B4: 5.97681	Sterimol/L: 16.0081

Surface and Volume Properties
Accessible surface: 541.534	Positive charged surface: 337.566	Negative charged surface: 203.968	Volume: 272.375
Hydrophobic surface: 425.034	Hydrophilic surface: 116.5

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.