MMsINC Database Search


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MMsINC code: MMs02137316

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1cccnc1NC(=O)C(C)(C)C

InChI:

InChI=1/C19H19N3O2/c1-19(2,3)18(24)22-16-12(7-6-10-20-16)11-14-13-8-4-5-9-15(13)21-17(14)23/h4-11H,1-3H3,(H,21,23)(H,20,22,24)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.628 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.86056	SlogP: 3.5589	Reactive groups: 0

Topological Properties
Globularity: 0.110957	Sterimol/B1: 2.92919	Sterimol/B2: 4.61126	Sterimol/B3: 5.30392
Sterimol/B4: 5.67913	Sterimol/L: 15.0092

Surface and Volume Properties
Accessible surface: 563.568	Positive charged surface: 356.69	Negative charged surface: 206.878	Volume: 310.625
Hydrophobic surface: 394.197	Hydrophilic surface: 169.371

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.