MMsINC Database Search


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MMsINC code: MMs00524776

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cn(nc1)C(C)C

InChI:

InChI=1/C15H19N3O3/c1-10(2)18-9-12(8-16-18)17-15(19)11-5-6-13(20-3)14(7-11)21-4/h5-10H,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2836 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.4401	SlogP: 2.829	Reactive groups: 0

Topological Properties
Globularity: 0.0245208	Sterimol/B1: 2.04712	Sterimol/B2: 4.5678	Sterimol/B3: 4.73201
Sterimol/B4: 4.98854	Sterimol/L: 16.929

Surface and Volume Properties
Accessible surface: 554.936	Positive charged surface: 413.372	Negative charged surface: 141.564	Volume: 284.125
Hydrophobic surface: 429.251	Hydrophilic surface: 125.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.