MMsINC Database Search


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MMsINC code: MMs00103935

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1ncccc1)c1ccccc1NC(=O)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4731 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.22275	SlogP: 3.3185	Reactive groups: 0

Topological Properties
Globularity: 0.0451378	Sterimol/B1: 2.56381	Sterimol/B2: 3.63862	Sterimol/B3: 4.10772
Sterimol/B4: 8.02223	Sterimol/L: 15.1086

Surface and Volume Properties
Accessible surface: 554.169	Positive charged surface: 354.234	Negative charged surface: 199.935	Volume: 293.25
Hydrophobic surface: 443.287	Hydrophilic surface: 110.882

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.