MMsINC Database Search


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MMsINC code: MMs00103939

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1ccncc1)c1ccccc1NC(=O)C(C)(C)C

InChI:

InChI=1/C17H19N3O2/c1-17(2,3)16(22)20-14-7-5-4-6-13(14)15(21)19-12-8-10-18-11-9-12/h4-11H,1-3H3,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.086 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.91149	SlogP: 3.3185	Reactive groups: 0

Topological Properties
Globularity: 0.0526721	Sterimol/B1: 2.5793	Sterimol/B2: 4.05616	Sterimol/B3: 4.09082
Sterimol/B4: 7.77142	Sterimol/L: 15.0021

Surface and Volume Properties
Accessible surface: 540.034	Positive charged surface: 357.353	Negative charged surface: 182.682	Volume: 293
Hydrophobic surface: 429.051	Hydrophilic surface: 110.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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.