MMsINC Database Search


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MMsINC code: MMs03739531

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(C)c1ccccc1-c1c(CC)c(nc(N)c1C#N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.538 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.97565	SlogP: 3.08187	Reactive groups: 0

Topological Properties
Globularity: 0.340323	Sterimol/B1: 2.48296	Sterimol/B2: 3.83152	Sterimol/B3: 5.52648
Sterimol/B4: 8.22755	Sterimol/L: 12.2475

Surface and Volume Properties
Accessible surface: 495.306	Positive charged surface: 331.347	Negative charged surface: 163.678	Volume: 270.75
Hydrophobic surface: 337.452	Hydrophilic surface: 157.854

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.