MMsINC Database Search


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MMsINC code: MMs03793778

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)-c1c(C)c(nc(N)c1C#N)CC)C

InChI:

InChI=1/C17H17N3O2/c1-4-14-10(2)15(13(9-18)16(19)20-14)11-5-7-12(8-6-11)17(21)22-3/h5-8H,4H2,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0905 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.99355	SlogP: 2.85987	Reactive groups: 0

Topological Properties
Globularity: 0.0590434	Sterimol/B1: 2.33008	Sterimol/B2: 2.33356	Sterimol/B3: 4.02755
Sterimol/B4: 8.07051	Sterimol/L: 15.2867

Surface and Volume Properties
Accessible surface: 543.506	Positive charged surface: 360.88	Negative charged surface: 181.684	Volume: 291.5
Hydrophobic surface: 349.106	Hydrophilic surface: 194.4

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.